(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid

C27H22ClN5O6 — CID 20714652

IUPAC(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid
SMILESO=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2cnnc3ccccc23)C(=O)O)c(Cl)c1
InChIInChI=1S/C27H22ClN5O6/c28-21-11-16(24(35)29-12-15-4-3-5-17(34)10-15)8-9-19(21)26(37)32-23(27(38)39)14-30-25(36)20-13-31-33-22-7-2-1-6-18(20)22/h1-11,13,23,34H,12,14H2,(H,29,35)(H,30,36)(H,32,37)(H,38,39)/t23-/m0/s1
InChIKeyAVFRPOUZCSZMKJ-QHCPKHFHSA-N
MW547.96 g/mol
LogP2.53
Rot. Bonds9

About (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid

(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid (PubChem CID 20714652) has the molecular formula C27H22ClN5O6 and a molecular weight of 547.96 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid
PubChem CID20714652
Molecular FormulaC27H22ClN5O6
Molecular Weight547.96 g/mol
Exact Mass547.13
IUPAC Name(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid
SMILESO=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2cnnc3ccccc23)C(=O)O)c(Cl)c1
InChIInChI=1S/C27H22ClN5O6/c28-21-11-16(24(35)29-12-15-4-3-5-17(34)10-15)8-9-19(21)26(37)32-23(27(38)39)14-30-25(36)20-13-31-33-22-7-2-1-6-18(20)22/h1-11,13,23,34H,12,14H2,(H,29,35)(H,30,36)(H,32,37)(H,38,39)/t23-/m0/s1
InChIKeyAVFRPOUZCSZMKJ-QHCPKHFHSA-N
XLogP2.53
TPSA170.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.96
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68823407
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid
CID 86585141
(2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68820916
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(5-nitrofuran-2-carbonyl)amino]propanoic acid
CID 68820867
(2S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68823763
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(3-thiophen-2-ylprop-2-enoylamino)propanoic acid
CID 68821761
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid
CID 68819876
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid
CID 68819437
3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid
CID 22661316
methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate
CID 20610073
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid
CID 143139798
3,4-dichloro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid (CID 20714652) is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid is O=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2cnnc3ccccc23)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid?
The InChIKey is AVFRPOUZCSZMKJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22ClN5O6/c28-21-11-16(24(35)29-12-15-4-3-5-17(34)10-15)8-9-19(21)26(37)32-23(27(38)39)14-30-25(36)20-13-31-33-22-7-2-1-6-18(20)22/h1-11,13,23,34H,12,14H2,(H,29,35)(H,30,36)(H,32,37)(H,38,39)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid?
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid has a molecular weight of 547.96 g/mol, XLogP of 2.53, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid is sourced from PubChem (CID 20714652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).