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Chemistry

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Also known as: Sar-bbn cu-64, Zg72h4j6mk, 1801421-72-6

Molecular Formula

C₈₆H₁₃₈CuN₂₂O₁₈

Molecular Weight

1832.1 g/mol

InChI Key

AHIJGVREOOOXRL-IURWPJDGSA-N

FDA UNII

ZG72H4J6MK

1 2D Structure

64Cu-SAR-BBN

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[3-[2-[2-[2-[2-[[5-[(8-methyl-10,13,16,19-tetraza-3,6-diazanidabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]pentanediamide;copper-64(2+)

2.1.2 InChI

InChI=1S/C86H138N22O18.Cu/c1-55(2)39-65(70(109)44-75(114)101-66(78(88)116)40-56(3)4)105-83(121)69(43-61-46-95-54-99-61)103-76(115)47-98-84(122)77(57(5)6)107-79(117)58(7)100-81(119)68(42-60-45-97-63-18-13-12-17-62(60)63)106-80(118)64(21-22-71(87)110)104-82(120)67(41-59-15-10-9-11-16-59)102-73(112)23-31-123-33-35-125-37-38-126-36-34-124-32-30-96-72(111)19-14-20-74(113)108-86-51-92-27-24-89-48-85(8,49-90-25-28-93-52-86)50-91-26-29-94-53-86;/h9-13,15-18,45-46,54-58,64-70,77,89-90,92-93,97,109H,14,19-44,47-53H2,1-8H3,(H2,87,110)(H2,88,116)(H,95,99)(H,96,111)(H,98,122)(H,100,119)(H,101,114)(H,102,112)(H,103,115)(H,104,120)(H,105,121)(H,106,118)(H,107,117)(H,108,113);/q-2;+2/t58-,64-,65-,66-,67+,68-,69-,70-,77-,85?,86?;/m0./s1/i;1+0

2.1.3 InChI Key

AHIJGVREOOOXRL-IURWPJDGSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(CC(=O)NC(CC(C)C)C(=O)N)O)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC(=O)NC56CNCCNCC(CNCCNC5)(C[N-]CC[N-]C6)C.[Cu+2]

2.1.5 Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC(=O)NC56CNCCNCC(CNCCNC5)(C[N-]CC[N-]C6)C.[64Cu+2]

2.2 Other Identifiers

2.2.1 UNII

ZG72H4J6MK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Sar-bbn Cu-64

2. Zg72h4j6mk

3. 1801421-72-6

2.4 Create Date

2023-07-18

3 Chemical and Physical Properties

Molecular Formula	C₈₆H₁₃₈CuN₂₂O₁₈
Molecular Weight	1832.1 g/mol
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	25
Rotatable Bond Count	54
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	558
Heavy Atom Count	127
Formal Charge	0
Complexity	3330
Isotope Atom Count	1
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2