2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C41H56N8O9 — CID 21016825

About 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 21016825) has the molecular formula C41H56N8O9 and a molecular weight of 804.95 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 21016825
• Molecular Formula: C41H56N8O9
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.42
• IUPAC Name: 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1CC(NC(=O)Nc2ccccc2)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C41H56N8O9/c1-4-14-30(35(51)38(54)43-22-32(50)47-33(36(42)52)26-15-8-5-9-16-26)46-37(53)31-21-29(45-40(56)44-28-19-12-7-13-20-28)23-49(31)39(55)34(27-17-10-6-11-18-27)48-41(57)58-24-25(2)3/h5,7-9,12-13,15-16,19-20,25,27,29-31,33-34H,4,6,10-11,14,17-18,21-24H2,1-3H3,(H2,42,52)(H,43,54)(H,46,53)(H,47,50)(H,48,57)(H2,44,45,56)
• InChIKey: MJXKXAWTWSNLEQ-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 247.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	7
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-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 21016825) is 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)C1CC(NC(=O)Nc2ccccc2)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1.

What is the InChIKey of 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is MJXKXAWTWSNLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N8O9/c1-4-14-30(35(51)38(54)43-22-32(50)47-33(36(42)52)26-15-8-5-9-16-26)46-37(53)31-21-29(45-40(56)44-28-19-12-7-13-20-28)23-49(31)39(55)34(27-17-10-6-11-18-27)48-41(57)58-24-25(2)3/h5,7-9,12-13,15-16,19-20,25,27,29-31,33-34H,4,6,10-11,14,17-18,21-24H2,1-3H3,(H2,42,52)(H,43,54)(H,46,53)(H,47,50)(H,48,57)(H2,44,45,56).

What are the key properties of 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 804.95 g/mol, XLogP of 2.42, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 21016825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).