(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid

C36H37ClFN5O11 — CID 15138811

IUPAC(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
SMILESC#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)c(F)c1
InChIInChI=1S/C36H37ClFN5O11/c1-3-14-43(18-20-4-7-26-23(16-20)24(37)15-19(2)39-26)21-5-6-22(25(38)17-21)33(48)42-29(36(53)54)9-12-31(45)40-27(34(49)50)8-11-30(44)41-28(35(51)52)10-13-32(46)47/h1,4-7,15-17,27-29H,8-14,18H2,2H3,(H,40,45)(H,41,44)(H,42,48)(H,46,47)(H,49,50)(H,51,52)(H,53,54)/t27-,28-,29-/m0/s1
InChIKeyRPGWNNJVRKDOCF-AWCRTANDSA-N
MW770.17 g/mol
LogP2.72
Rot. Bonds20

About (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid

(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 15138811) has the molecular formula C36H37ClFN5O11 and a molecular weight of 770.17 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
PubChem CID15138811
Molecular FormulaC36H37ClFN5O11
Molecular Weight770.17 g/mol
Exact Mass769.22
IUPAC Name(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
SMILESC#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)c(F)c1
InChIInChI=1S/C36H37ClFN5O11/c1-3-14-43(18-20-4-7-26-23(16-20)24(37)15-19(2)39-26)21-5-6-22(25(38)17-21)33(48)42-29(36(53)54)9-12-31(45)40-27(34(49)50)8-11-30(44)41-28(35(51)52)10-13-32(46)47/h1,4-7,15-17,27-29H,8-14,18H2,2H3,(H,40,45)(H,41,44)(H,42,48)(H,46,47)(H,49,50)(H,51,52)(H,53,54)/t27-,28-,29-/m0/s1
InChIKeyRPGWNNJVRKDOCF-AWCRTANDSA-N
XLogP2.72
TPSA252.63 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.17
LogP ≤ 52.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 135424052
(2S)-2-[[4-[(2,4-dimethylquinolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 14991332
(2S)-2-[[4-[[4-chloro-2-(fluoromethyl)quinolin-6-yl]methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 14991341
(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid
CID 136649849
(2S)-2-[[4-[(2-ethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 135722138
(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid
CID 135406649
(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid
CID 135474466
2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]pentanedioic acid
CID 108789630
2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-7-(methanesulfonamido)-7-oxoheptanoic acid
CID 135844864
(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 134817156
tert-butyl (2S)-5-amino-2-[[(4S)-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 135474534
(2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135430807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid (CID 15138811) is (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid is C#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)c(F)c1.
What is the InChIKey of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid?
The InChIKey is RPGWNNJVRKDOCF-AWCRTANDSA-N. The full InChI is InChI=1S/C36H37ClFN5O11/c1-3-14-43(18-20-4-7-26-23(16-20)24(37)15-19(2)39-26)21-5-6-22(25(38)17-21)33(48)42-29(36(53)54)9-12-31(45)40-27(34(49)50)8-11-30(44)41-28(35(51)52)10-13-32(46)47/h1,4-7,15-17,27-29H,8-14,18H2,2H3,(H,40,45)(H,41,44)(H,42,48)(H,46,47)(H,49,50)(H,51,52)(H,53,54)/t27-,28-,29-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid?
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 770.17 g/mol, XLogP of 2.72, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 15138811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).