benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H45N3O6 — CID 10697540

About benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10697540) has the molecular formula C29H45N3O6 and a molecular weight of 531.69 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 10697540
• Molecular Formula: C29H45N3O6
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.33
• IUPAC Name: benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1(C)CC(O)CC(C)(C)C1
• InChI: InChI=1S/C29H45N3O6/c1-7-22(24(34)26(36)30-18-29(6)15-21(33)14-28(4,5)17-29)31-25(35)23(13-19(2)3)32-27(37)38-16-20-11-9-8-10-12-20/h8-12,19,21-23,33H,7,13-18H2,1-6H3,(H,30,36)(H,31,35)(H,32,37)/t21?,22?,23-,29?/m0/s1
• InChIKey: RVUJRRBCTAYDMG-DNTVIBISSA-N
• XLogP: 3.48
• TPSA: 133.83 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	531.69
LogP ≤ 5	3.48
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 benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10697540) is benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1(C)CC(O)CC(C)(C)C1.

What is the InChIKey of benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is RVUJRRBCTAYDMG-DNTVIBISSA-N. The full InChI is InChI=1S/C29H45N3O6/c1-7-22(24(34)26(36)30-18-29(6)15-21(33)14-28(4,5)17-29)31-25(35)23(13-19(2)3)32-27(37)38-16-20-11-9-8-10-12-20/h8-12,19,21-23,33H,7,13-18H2,1-6H3,(H,30,36)(H,31,35)(H,32,37)/t21?,22?,23-,29?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 531.69 g/mol, XLogP of 3.48, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[1-[(5-hydroxy-1,3,3-trimethylcyclohexyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10697540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).