N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide

C28H40N2O6S — CID 24878924

IUPACN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
SMILESCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H40N2O6S/c1-4-6-10-19-30(37(34,35)25-16-14-24(36-3)15-17-25)21-27(32)26(20-22-11-8-7-9-12-22)29-28(33)18-13-23(31)5-2/h7-9,11-12,14-17,26-27,32H,4-6,10,13,18-21H2,1-3H3,(H,29,33)/t26-,27+/m0/s1
InChIKeyJBHLXZPRNYAKHA-RRPNLBNLSA-N
MW532.70 g/mol
LogP3.72
Rot. Bonds17

About N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide (PubChem CID 24878924) has the molecular formula C28H40N2O6S and a molecular weight of 532.70 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
PubChem CID24878924
Molecular FormulaC28H40N2O6S
Molecular Weight532.70 g/mol
Exact Mass532.26
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
SMILESCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H40N2O6S/c1-4-6-10-19-30(37(34,35)25-16-14-24(36-3)15-17-25)21-27(32)26(20-22-11-8-7-9-12-22)29-28(33)18-13-23(31)5-2/h7-9,11-12,14-17,26-27,32H,4-6,10,13,18-21H2,1-3H3,(H,29,33)/t26-,27+/m0/s1
InChIKeyJBHLXZPRNYAKHA-RRPNLBNLSA-N
XLogP3.72
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide (CID 24878924) is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide is CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide?
The InChIKey is JBHLXZPRNYAKHA-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H40N2O6S/c1-4-6-10-19-30(37(34,35)25-16-14-24(36-3)15-17-25)21-27(32)26(20-22-11-8-7-9-12-22)29-28(33)18-13-23(31)5-2/h7-9,11-12,14-17,26-27,32H,4-6,10,13,18-21H2,1-3H3,(H,29,33)/t26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide?
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide has a molecular weight of 532.70 g/mol, XLogP of 3.72, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-4-oxohexanamide is sourced from PubChem (CID 24878924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).