(3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide

C30H34ClN3O5 — CID 136629698

About (3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide

(3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide (PubChem CID 136629698) has the molecular formula C30H34ClN3O5 and a molecular weight of 552.07 g/mol. Its IUPAC name is (3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide
• PubChem CID: 136629698
• Molecular Formula: C30H34ClN3O5
• Molecular Weight: 552.07 g/mol
• Exact Mass: 551.22
• IUPAC Name: (3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide
• SMILES: CCC(CC)C(NC(=O)C[C@H](NC(=O)C=Cc1ccc(Cl)cc1)c1ccccc1)C(=O)c1c(O)[nH]c(O)c1C
• InChI: InChI=1S/C30H34ClN3O5/c1-4-20(5-2)27(28(37)26-18(3)29(38)34-30(26)39)33-25(36)17-23(21-9-7-6-8-10-21)32-24(35)16-13-19-11-14-22(31)15-12-19/h6-16,20,23,27,34,38-39H,4-5,17H2,1-3H3,(H,32,35)(H,33,36)/t23-,27?/m0/s1
• InChIKey: KUPIEQZJKYBUFE-DCCUJTHKSA-N
• XLogP: 5.45
• TPSA: 131.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.07
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide?

The IUPAC name of (3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide (CID 136629698) is (3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide is CCC(CC)C(NC(=O)C[C@H](NC(=O)C=Cc1ccc(Cl)cc1)c1ccccc1)C(=O)c1c(O)[nH]c(O)c1C.

What is the InChIKey of (3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide?

The InChIKey is KUPIEQZJKYBUFE-DCCUJTHKSA-N. The full InChI is InChI=1S/C30H34ClN3O5/c1-4-20(5-2)27(28(37)26-18(3)29(38)34-30(26)39)33-25(36)17-23(21-9-7-6-8-10-21)32-24(35)16-13-19-11-14-22(31)15-12-19/h6-16,20,23,27,34,38-39H,4-5,17H2,1-3H3,(H,32,35)(H,33,36)/t23-,27?/m0/s1.

What are the key properties of (3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide?

(3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide has a molecular weight of 552.07 g/mol, XLogP of 5.45, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 136629698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).