(2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

C29H25Cl2N5O4 — CID 69073967

IUPAC(2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)C2CCc3nnc(Cc4ccccc4)n32)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C29H25Cl2N5O4/c30-20-7-4-8-21(31)26(20)28(38)32-19-11-9-18(10-12-19)15-22(29(39)40)33-27(37)23-13-14-24-34-35-25(36(23)24)16-17-5-2-1-3-6-17/h1-12,22-23H,13-16H2,(H,32,38)(H,33,37)(H,39,40)/t22-,23?/m0/s1
InChIKeyPPZYWGMIDAVEJF-NQCNTLBGSA-N
MW578.46 g/mol
LogP4.73
Rot. Bonds9

About (2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

(2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (PubChem CID 69073967) has the molecular formula C29H25Cl2N5O4 and a molecular weight of 578.46 g/mol. Its IUPAC name is (2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
PubChem CID69073967
Molecular FormulaC29H25Cl2N5O4
Molecular Weight578.46 g/mol
Exact Mass577.13
IUPAC Name(2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)C2CCc3nnc(Cc4ccccc4)n32)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C29H25Cl2N5O4/c30-20-7-4-8-21(31)26(20)28(38)32-19-11-9-18(10-12-19)15-22(29(39)40)33-27(37)23-13-14-24-34-35-25(36(23)24)16-17-5-2-1-3-6-17/h1-12,22-23H,13-16H2,(H,32,38)(H,33,37)(H,39,40)/t22-,23?/m0/s1
InChIKeyPPZYWGMIDAVEJF-NQCNTLBGSA-N
XLogP4.73
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.46
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(5S)-3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl]amino]-3-[4-(naphthalene-1-carbonylamino)phenyl]propanoic acid
CID 69074575
(4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 91526183
(3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-1-thia-4-azaspiro[4.4]nonane-4-carboxylic acid
CID 90696649
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59920213
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid
CID 122532880
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
CID 12042605
2-[[(1S,3R)-3-cyano-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 91007619
(2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 122533156
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 87883767
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (CID 69073967) is (2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)C2CCc3nnc(Cc4ccccc4)n32)C(=O)O)cc1)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The InChIKey is PPZYWGMIDAVEJF-NQCNTLBGSA-N. The full InChI is InChI=1S/C29H25Cl2N5O4/c30-20-7-4-8-21(31)26(20)28(38)32-19-11-9-18(10-12-19)15-22(29(39)40)33-27(37)23-13-14-24-34-35-25(36(23)24)16-17-5-2-1-3-6-17/h1-12,22-23H,13-16H2,(H,32,38)(H,33,37)(H,39,40)/t22-,23?/m0/s1.
What are the key properties of (2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
(2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid has a molecular weight of 578.46 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 69073967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).