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Synopsis

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Chemistry

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Also known as:

Molecular Formula

C₃₂H₃₃N₅O₁₀

Molecular Weight

647.6 g/mol

InChI Key

NVHRBQOZEMFKLD-CUYJMHBOSA-N

1 2D Structure

ONX-0801

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-1,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid

2.1.2 InChI

InChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1

2.1.3 InChI Key

NVHRBQOZEMFKLD-CUYJMHBOSA-N

2.1.4 Canonical SMILES

C#CCN(C1CCC2=CC3=C(C=C12)C(=O)N=C(N3)CO)C4=CC=C(C=C4)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O

2.1.5 Isomeric SMILES

C#CCN([C@H]1CCC2=CC3=C(C=C12)C(=O)N=C(N3)CO)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O

2.2 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₃N₅O₁₀
Molecular Weight	647.6 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	15
Exact Mass	647.22274227 g/mol
Monoisotopic Mass	647.22274227 g/mol
Topological Polar Surface Area	235 A^2
Heavy Atom Count	47
Formal Charge	0
Complexity	1300
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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ONX 0801

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