(4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid

C35H47N3O10 — CID 159899541

About (4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid

(4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid (PubChem CID 159899541) has the molecular formula C35H47N3O10 and a molecular weight of 669.77 g/mol. Its IUPAC name is (4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid.

Molecular Properties

• Compound Name: (4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid
• PubChem CID: 159899541
• Molecular Formula: C35H47N3O10
• Molecular Weight: 669.77 g/mol
• Exact Mass: 669.33
• IUPAC Name: (4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid
• SMILES: CC(=O)OCc1ccc(NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)CCN2C(=O)C=CC2=O)CC(C)C)cc1
• InChI: InChI=1S/C35H47N3O10/c1-21(2)16-26(18-28(40)14-15-38-31(42)11-12-32(38)43)35(47)37-29(17-22(3)4)30(41)19-25(8-13-33(44)45)34(46)36-27-9-6-24(7-10-27)20-48-23(5)39/h6-7,9-12,21-22,25-26,29H,8,13-20H2,1-5H3,(H,36,46)(H,37,47)(H,44,45)/t25-,26+,29+/m1/s1
• InChIKey: CBDBSOYOIHZZDY-ALTZYDRJSA-N
• XLogP: 3.60
• TPSA: 193.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.77
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid?

The IUPAC name of (4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid (CID 159899541) is (4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid.

What is the SMILES notation for (4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid?

The canonical SMILES for (4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid is CC(=O)OCc1ccc(NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)CCN2C(=O)C=CC2=O)CC(C)C)cc1.

What is the InChIKey of (4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid?

The InChIKey is CBDBSOYOIHZZDY-ALTZYDRJSA-N. The full InChI is InChI=1S/C35H47N3O10/c1-21(2)16-26(18-28(40)14-15-38-31(42)11-12-32(38)43)35(47)37-29(17-22(3)4)30(41)19-25(8-13-33(44)45)34(46)36-27-9-6-24(7-10-27)20-48-23(5)39/h6-7,9-12,21-22,25-26,29H,8,13-20H2,1-5H3,(H,36,46)(H,37,47)(H,44,45)/t25-,26+,29+/m1/s1.

What are the key properties of (4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid?

(4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid has a molecular weight of 669.77 g/mol, XLogP of 3.60, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-4-[[4-(acetyloxymethyl)phenyl]carbamoyl]-7-[[(2S)-6-(2,5-dioxopyrrol-1-yl)-2-(2-methylpropyl)-4-oxohexanoyl]amino]-9-methyl-6-oxodecanoic acid is sourced from PubChem (CID 159899541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).