2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H56N6O9 — CID 21016869

About 2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 21016869) has the molecular formula C40H56N6O9 and a molecular weight of 764.92 g/mol. Its IUPAC name is 2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 21016869
• Molecular Formula: C40H56N6O9
• Molecular Weight: 764.92 g/mol
• Exact Mass: 764.41
• IUPAC Name: 2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(NC(=O)C1CC(OCc2ccccc2)CN1C(=O)C(NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)NC(CCc1ccccc1)C(N)=O
• InChI: InChI=1S/C40H56N6O9/c1-6-13-30(35(48)38(51)42-21-33(47)43-31(36(41)49)19-18-27-14-9-7-10-15-27)44-37(50)32-20-29(54-24-28-16-11-8-12-17-28)22-46(32)39(52)34(26(4)5)45-40(53)55-23-25(2)3/h7-12,14-17,25-26,29-32,34H,6,13,18-24H2,1-5H3,(H2,41,49)(H,42,51)(H,43,47)(H,44,50)(H,45,53)
• InChIKey: IDMBEZGEKOIIKQ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 215.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.92
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 21016869) is 2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)C1CC(OCc2ccccc2)CN1C(=O)C(NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)NC(CCc1ccccc1)C(N)=O.

What is the InChIKey of 2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IDMBEZGEKOIIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N6O9/c1-6-13-30(35(48)38(51)42-21-33(47)43-31(36(41)49)19-18-27-14-9-7-10-15-27)44-37(50)32-20-29(54-24-28-16-11-8-12-17-28)22-46(32)39(52)34(26(4)5)45-40(53)55-23-25(2)3/h7-12,14-17,25-26,29-32,34H,6,13,18-24H2,1-5H3,(H2,41,49)(H,42,51)(H,43,47)(H,44,50)(H,45,53).

What are the key properties of 2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 764.92 g/mol, XLogP of 2.15, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 21016869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).