1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-aminobutanedioic acid;[(3R,6R,9R,12S,18R,20S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate

2.1.2 InChI

InChI=1S/C58H66N10O9.2C4H7NO4/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45;2*5-2(4(8)9)1-3(6)7/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72);2*2H,1,5H2,(H,6,7)(H,8,9)/t43-,46+,47+,48-,49+,50+,51?;2*2-/m000/s1

2.1.3 InChI Key

NEEFMPSSNFRRNC-AZBBNKEOSA-N

2.1.4 Canonical SMILES

C1C(CN2C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN.C(C(C(=O)O)N)C(=O)O.C(C(C(=O)O)N)C(=O)O

2.1.5 Isomeric SMILES

C1[C@@H](CN2[C@H]1C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid40231533

2. 820232-50-6

2.3 Create Date

2013-04-19

3 Chemical and Physical Properties

Molecular Formula	C₆₆H₈₀N₁₂O₁₇
Molecular Weight	1313.4 g/mol
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	24
Exact Mass	1312.57643913 g/mol
Monoisotopic Mass	1312.57643913 g/mol
Topological Polar Surface Area	482 Å²
Heavy Atom Count	95
Formal Charge	0
Complexity	2070
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Pasireotide Diaspartate

Pasireotide Diaspartate

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