2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid

C27H32N4O9S — CID 123150312

IUPAC2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C27H32N4O9S/c32-23(33)14-28-27(37)24(34)20(16-40-15-18-9-5-2-6-10-18)30-25(35)19(13-17-7-3-1-4-8-17)29-26(36)21-11-12-22(41-21)31(38)39/h2,5-6,9-12,17,19-20H,1,3-4,7-8,13-16H2,(H,28,37)(H,29,36)(H,30,35)(H,32,33)/t19-,20?/m1/s1
InChIKeyKKJHVDIVWZRSRW-FIWHBWSRSA-N
MW588.64 g/mol
LogP2.20
Rot. Bonds15

About 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid

2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid (PubChem CID 123150312) has the molecular formula C27H32N4O9S and a molecular weight of 588.64 g/mol. Its IUPAC name is 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid
PubChem CID123150312
Molecular FormulaC27H32N4O9S
Molecular Weight588.64 g/mol
Exact Mass588.19
IUPAC Name2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C27H32N4O9S/c32-23(33)14-28-27(37)24(34)20(16-40-15-18-9-5-2-6-10-18)30-25(35)19(13-17-7-3-1-4-8-17)29-26(36)21-11-12-22(41-21)31(38)39/h2,5-6,9-12,17,19-20H,1,3-4,7-8,13-16H2,(H,28,37)(H,29,36)(H,30,35)(H,32,33)/t19-,20?/m1/s1
InChIKeyKKJHVDIVWZRSRW-FIWHBWSRSA-N
XLogP2.20
TPSA194.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid (CID 123150312) is 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid is O=C(O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid?
The InChIKey is KKJHVDIVWZRSRW-FIWHBWSRSA-N. The full InChI is InChI=1S/C27H32N4O9S/c32-23(33)14-28-27(37)24(34)20(16-40-15-18-9-5-2-6-10-18)30-25(35)19(13-17-7-3-1-4-8-17)29-26(36)21-11-12-22(41-21)31(38)39/h2,5-6,9-12,17,19-20H,1,3-4,7-8,13-16H2,(H,28,37)(H,29,36)(H,30,35)(H,32,33)/t19-,20?/m1/s1.
What are the key properties of 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid?
2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid has a molecular weight of 588.64 g/mol, XLogP of 2.20, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(2R)-3-cyclohexyl-2-[(5-nitrothiophene-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid is sourced from PubChem (CID 123150312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).