(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide

C32H34N4O5 — CID 136659372

About (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide

(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide (PubChem CID 136659372) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide
• PubChem CID: 136659372
• Molecular Formula: C32H34N4O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide
• SMILES: Cc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)C[C@H](NC(=O)Nc1ccc(-c2ccccc2)cc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C32H34N4O5/c1-19(2)28(29(38)27-20(3)30(39)36-31(27)40)35-26(37)18-25(23-12-8-5-9-13-23)34-32(41)33-24-16-14-22(15-17-24)21-10-6-4-7-11-21/h4-17,19,25,28,36,39-40H,18H2,1-3H3,(H,35,37)(H2,33,34,41)/t25-,28-/m0/s1
• InChIKey: LJRJBOCPINWITK-LSYYVWMOSA-N
• XLogP: 5.68
• TPSA: 143.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide?

The IUPAC name of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide (CID 136659372) is (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide.

What is the SMILES notation for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide?

The canonical SMILES for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide is Cc1c(O)[nH]c(O)c1C(=O)[C@@H](NC(=O)C[C@H](NC(=O)Nc1ccc(-c2ccccc2)cc1)c1ccccc1)C(C)C.

What is the InChIKey of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide?

The InChIKey is LJRJBOCPINWITK-LSYYVWMOSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-19(2)28(29(38)27-20(3)30(39)36-31(27)40)35-26(37)18-25(23-12-8-5-9-13-23)34-32(41)33-24-16-14-22(15-17-24)21-10-6-4-7-11-21/h4-17,19,25,28,36,39-40H,18H2,1-3H3,(H,35,37)(H2,33,34,41)/t25-,28-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide?

(3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide has a molecular weight of 554.65 g/mol, XLogP of 5.68, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]-3-phenyl-3-[(4-phenylphenyl)carbamoylamino]propanamide is sourced from PubChem (CID 136659372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).