benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C40H49N7O7 — CID 138480848

About benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 138480848) has the molecular formula C40H49N7O7 and a molecular weight of 739.87 g/mol. Its IUPAC name is benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 138480848
• Molecular Formula: C40H49N7O7
• Molecular Weight: 739.87 g/mol
• Exact Mass: 739.37
• IUPAC Name: benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc2ccccc2c1)C(N)=O
• InChI: InChI=1S/C40H49N7O7/c1-5-25(4)34(47-38(51)32(17-24(2)3)46-40(53)54-22-26-11-7-6-8-12-26)35(48)39(52)45-33(20-30-21-42-23-43-30)37(50)44-31(36(41)49)19-27-15-16-28-13-9-10-14-29(28)18-27/h6-16,18,21,23-25,31-34H,5,17,19-20,22H2,1-4H3,(H2,41,49)(H,42,43)(H,44,50)(H,45,52)(H,46,53)(H,47,51)
• InChIKey: KWWVUKXEKDEFSA-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 214.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.87
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 138480848) is benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc2ccccc2c1)C(N)=O.

What is the InChIKey of benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is KWWVUKXEKDEFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N7O7/c1-5-25(4)34(47-38(51)32(17-24(2)3)46-40(53)54-22-26-11-7-6-8-12-26)35(48)39(52)45-33(20-30-21-42-23-43-30)37(50)44-31(36(41)49)19-27-15-16-28-13-9-10-14-29(28)18-27/h6-16,18,21,23-25,31-34H,5,17,19-20,22H2,1-4H3,(H2,41,49)(H,42,43)(H,44,50)(H,45,52)(H,46,53)(H,47,51).

What are the key properties of benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 739.87 g/mol, XLogP of 3.24, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 138480848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).