(2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid

C25H31N3O5 — CID 12042482

IUPAC(2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid
SMILESCCCCCOc1ccc(C[C@H](NC(=O)C2CC(=O)N(C)C2c2cccnc2)C(=O)O)cc1
InChIInChI=1S/C25H31N3O5/c1-3-4-5-13-33-19-10-8-17(9-11-19)14-21(25(31)32)27-24(30)20-15-22(29)28(2)23(20)18-7-6-12-26-16-18/h6-12,16,20-21,23H,3-5,13-15H2,1-2H3,(H,27,30)(H,31,32)/t20?,21-,23?/m0/s1
InChIKeySAWNEBBEUABBIH-QKDPSFTKSA-N
MW453.54 g/mol
LogP2.98
Rot. Bonds11

About (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid

(2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid (PubChem CID 12042482) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid
PubChem CID12042482
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid
SMILESCCCCCOc1ccc(C[C@H](NC(=O)C2CC(=O)N(C)C2c2cccnc2)C(=O)O)cc1
InChIInChI=1S/C25H31N3O5/c1-3-4-5-13-33-19-10-8-17(9-11-19)14-21(25(31)32)27-24(30)20-15-22(29)28(2)23(20)18-7-6-12-26-16-18/h6-12,16,20-21,23H,3-5,13-15H2,1-2H3,(H,27,30)(H,31,32)/t20?,21-,23?/m0/s1
InChIKeySAWNEBBEUABBIH-QKDPSFTKSA-N
XLogP2.98
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 10697355
CID 10697355
CID 44392752
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CID 10068721
CID 10068721
CID 57339609
CID 57339609
CID 73050968
CID 73050968
CID 10003581
CID 10003581
CID 44308163
CID 44308163
CID 44308174
CID 44308174
CID 44308204
CID 44308204
CID 44308205
CID 44308205
CID 44308491
CID 44308491
CID 44308492
CID 44308492

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid (CID 12042482) is (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid is CCCCCOc1ccc(C[C@H](NC(=O)C2CC(=O)N(C)C2c2cccnc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid?
The InChIKey is SAWNEBBEUABBIH-QKDPSFTKSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-3-4-5-13-33-19-10-8-17(9-11-19)14-21(25(31)32)27-24(30)20-15-22(29)28(2)23(20)18-7-6-12-26-16-18/h6-12,16,20-21,23H,3-5,13-15H2,1-2H3,(H,27,30)(H,31,32)/t20?,21-,23?/m0/s1.
What are the key properties of (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid?
(2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid has a molecular weight of 453.54 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid is sourced from PubChem (CID 12042482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).