(2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide

C30H32ClN3O3 — CID 164887484

IUPAC(2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide
SMILESCC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Cl)cc1C
InChIInChI=1S/C30H32ClN3O3/c1-21-19-25(31)15-18-27(21)33-30(37)34-28(20-24-11-7-4-8-12-24)29(36)32-26(16-13-22(2)35)17-14-23-9-5-3-6-10-23/h3-13,15-16,18-19,26,28H,14,17,20H2,1-2H3,(H,32,36)(H2,33,34,37)/b16-13+/t26-,28+/m1/s1
InChIKeyZCKYSOLDOQXOCO-IEDMVEOCSA-N
MW518.06 g/mol
LogP5.64
Rot. Bonds11

About (2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide

(2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide (PubChem CID 164887484) has the molecular formula C30H32ClN3O3 and a molecular weight of 518.06 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide
PubChem CID164887484
Molecular FormulaC30H32ClN3O3
Molecular Weight518.06 g/mol
Exact Mass517.21
IUPAC Name(2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide
SMILESCC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Cl)cc1C
InChIInChI=1S/C30H32ClN3O3/c1-21-19-25(31)15-18-27(21)33-30(37)34-28(20-24-11-7-4-8-12-24)29(36)32-26(16-13-22(2)35)17-14-23-9-5-3-6-10-23/h3-13,15-16,18-19,26,28H,14,17,20H2,1-2H3,(H,32,36)(H2,33,34,37)/b16-13+/t26-,28+/m1/s1
InChIKeyZCKYSOLDOQXOCO-IEDMVEOCSA-N
XLogP5.64
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide (CID 164887484) is (2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide is CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Cl)cc1C.
What is the InChIKey of (2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide?
The InChIKey is ZCKYSOLDOQXOCO-IEDMVEOCSA-N. The full InChI is InChI=1S/C30H32ClN3O3/c1-21-19-25(31)15-18-27(21)33-30(37)34-28(20-24-11-7-4-8-12-24)29(36)32-26(16-13-22(2)35)17-14-23-9-5-3-6-10-23/h3-13,15-16,18-19,26,28H,14,17,20H2,1-2H3,(H,32,36)(H2,33,34,37)/b16-13+/t26-,28+/m1/s1.
What are the key properties of (2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide?
(2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide has a molecular weight of 518.06 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 164887484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).