benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C28H42N4O6 — CID 156887311

About benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 156887311) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 156887311
• Molecular Formula: C28H42N4O6
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.31
• IUPAC Name: benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCC(C(=O)C(=O)NC1CC1)N(C(=O)CNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C28H42N4O6/c1-6-10-23(25(34)27(36)30-21-13-14-21)32(19(4)5)24(33)16-29-26(35)22(15-18(2)3)31-28(37)38-17-20-11-8-7-9-12-20/h7-9,11-12,18-19,21-23H,6,10,13-17H2,1-5H3,(H,29,35)(H,30,36)(H,31,37)
• InChIKey: BWNDAEDMTGBDHE-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
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 benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 156887311) is benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCC(C(=O)C(=O)NC1CC1)N(C(=O)CNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is BWNDAEDMTGBDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O6/c1-6-10-23(25(34)27(36)30-21-13-14-21)32(19(4)5)24(33)16-29-26(35)22(15-18(2)3)31-28(37)38-17-20-11-8-7-9-12-20/h7-9,11-12,18-19,21-23H,6,10,13-17H2,1-5H3,(H,29,35)(H,30,36)(H,31,37).

What are the key properties of benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 530.67 g/mol, XLogP of 2.70, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-propan-2-ylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 156887311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).