(2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

C28H40N4O6 — CID 175380158

About (2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

(2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 175380158) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is (2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 175380158
• Molecular Formula: C28H40N4O6
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.29
• IUPAC Name: (2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)C(OC(=O)NC(CC1CCCCC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(N)=O)c1ccccc1
• InChI: InChI=1S/C28H40N4O6/c1-17(2)24(19-11-7-4-8-12-19)38-28(37)32-22(15-18-9-5-3-6-10-18)27(36)31-21(23(33)25(29)34)16-20-13-14-30-26(20)35/h4,7-8,11-12,17-18,20-22,24H,3,5-6,9-10,13-16H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t20-,21?,22?,24?/m0/s1
• InChIKey: DAOLABZQGXJHDP-JEQKDIDCSA-N
• XLogP: 2.51
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of (2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (CID 175380158) is (2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is CC(C)C(OC(=O)NC(CC1CCCCC1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(N)=O)c1ccccc1.

What is the InChIKey of (2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?

The InChIKey is DAOLABZQGXJHDP-JEQKDIDCSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-17(2)24(19-11-7-4-8-12-19)38-28(37)32-22(15-18-9-5-3-6-10-18)27(36)31-21(23(33)25(29)34)16-20-13-14-30-26(20)35/h4,7-8,11-12,17-18,20-22,24H,3,5-6,9-10,13-16H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t20-,21?,22?,24?/m0/s1.

What are the key properties of (2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?

(2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 528.65 g/mol, XLogP of 2.51, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-1-phenylpropyl) N-[1-[[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175380158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).