(2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid

C29H37N3O7 — CID 14552305

IUPAC(2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCCCCN(CC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C29H37N3O7/c33-26(34)24(16-15-22-10-3-1-4-11-22)20-31(29(38)32-19-9-14-25(32)27(35)36)18-8-7-17-30-28(37)39-21-23-12-5-2-6-13-23/h1-6,10-13,24-25H,7-9,14-21H2,(H,30,37)(H,33,34)(H,35,36)/t24?,25-/m0/s1
InChIKeyRICQRDMXVDNLSI-BBMPLOMVSA-N
MW539.63 g/mol
LogP4.00
Rot. Bonds14

About (2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14552305) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is (2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID14552305
Molecular FormulaC29H37N3O7
Molecular Weight539.63 g/mol
Exact Mass539.26
IUPAC Name(2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCCCCN(CC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C29H37N3O7/c33-26(34)24(16-15-22-10-3-1-4-11-22)20-31(29(38)32-19-9-14-25(32)27(35)36)18-8-7-17-30-28(37)39-21-23-12-5-2-6-13-23/h1-6,10-13,24-25H,7-9,14-21H2,(H,30,37)(H,33,34)(H,35,36)/t24?,25-/m0/s1
InChIKeyRICQRDMXVDNLSI-BBMPLOMVSA-N
XLogP4.00
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[butyl-(2-carboxy-4-phenylbutyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 71322423
(2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54561817
(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822724
(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
CID 101131452
[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium
CID 70364489
(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 159915089
tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827
(2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 10342175
3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid
CID 21273928
(2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 14537401
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate
CID 54121581

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 14552305) is (2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid is O=C(NCCCCN(CC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RICQRDMXVDNLSI-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H37N3O7/c33-26(34)24(16-15-22-10-3-1-4-11-22)20-31(29(38)32-19-9-14-25(32)27(35)36)18-8-7-17-30-28(37)39-21-23-12-5-2-6-13-23/h1-6,10-13,24-25H,7-9,14-21H2,(H,30,37)(H,33,34)(H,35,36)/t24?,25-/m0/s1.
What are the key properties of (2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 539.63 g/mol, XLogP of 4.00, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14552305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).