(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

C33H29N5O4 — CID 69074575

IUPAC(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
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCc3nnc(Cc4ccccc4)n32)C(=O)O)cc1)c1cccc2ccccc12
InChIInChI=1S/C33H29N5O4/c39-31(26-12-6-10-23-9-4-5-11-25(23)26)34-24-15-13-22(14-16-24)19-27(33(41)42)35-32(40)28-17-18-29-36-37-30(38(28)29)20-21-7-2-1-3-8-21/h1-16,27-28H,17-20H2,(H,34,39)(H,35,40)(H,41,42)/t27-,28-/m0/s1
InChIKeyZOHWGWVSESUTFN-NSOVKSMOSA-N
MW559.63 g/mol
LogP4.57
Rot. Bonds9

About (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

(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 (PubChem CID 69074575) has the molecular formula C33H29N5O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69074575
Molecular FormulaC33H29N5O4
Molecular Weight559.63 g/mol
Exact Mass559.22
IUPAC Name(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
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCc3nnc(Cc4ccccc4)n32)C(=O)O)cc1)c1cccc2ccccc12
InChIInChI=1S/C33H29N5O4/c39-31(26-12-6-10-23-9-4-5-11-25(23)26)34-24-15-13-22(14-16-24)19-27(33(41)42)35-32(40)28-17-18-29-36-37-30(38(28)29)20-21-7-2-1-3-8-21/h1-16,27-28H,17-20H2,(H,34,39)(H,35,40)(H,41,42)/t27-,28-/m0/s1
InChIKeyZOHWGWVSESUTFN-NSOVKSMOSA-N
XLogP4.57
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid
CID 101025224
(2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid
CID 10256855
(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12043818
(2S)-2-(naphthalene-1-carbonylamino)-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 122533174
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]naphthalene-1-carboxamide
CID 108760742
(2S)-2-benzamido-3-[4-[(2-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 20711842
(2S)-2-(2-naphthalen-1-ylprop-2-enoylamino)-3-phenylpropanoic acid
CID 57142136
N-(4-iodophenyl)naphthalene-1-carboxamide
CID 1019200
(2R)-3-phenyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)propanoic acid
CID 14557388
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-carboxamide
CID 851463

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCc3nnc(Cc4ccccc4)n32)C(=O)O)cc1)c1cccc2ccccc12.
What is the InChIKey of (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?
The InChIKey is ZOHWGWVSESUTFN-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H29N5O4/c39-31(26-12-6-10-23-9-4-5-11-25(23)26)34-24-15-13-22(14-16-24)19-27(33(41)42)35-32(40)28-17-18-29-36-37-30(38(28)29)20-21-7-2-1-3-8-21/h1-16,27-28H,17-20H2,(H,34,39)(H,35,40)(H,41,42)/t27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 559.63 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69074575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).