benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C34H49N5O6 — CID 10121909

About benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 10121909) has the molecular formula C34H49N5O6 and a molecular weight of 623.80 g/mol. Its IUPAC name is benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 10121909
• Molecular Formula: C34H49N5O6
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.37
• IUPAC Name: benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CC(C)(C)NC(=O)N(CC1CCCCC1)CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C34H49N5O6/c1-34(2,3)38-32(43)39(21-25-15-9-5-10-16-25)22-29(40)27(19-24-13-7-4-8-14-24)36-31(42)28(20-30(35)41)37-33(44)45-23-26-17-11-6-12-18-26/h4,6-8,11-14,17-18,25,27-29,40H,5,9-10,15-16,19-23H2,1-3H3,(H2,35,41)(H,36,42)(H,37,44)(H,38,43)
• InChIKey: IJBPAVCQGVFAKL-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 163.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 10121909) is benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)NC(=O)N(CC1CCCCC1)CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is IJBPAVCQGVFAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O6/c1-34(2,3)38-32(43)39(21-25-15-9-5-10-16-25)22-29(40)27(19-24-13-7-4-8-14-24)36-31(42)28(20-30(35)41)37-33(44)45-23-26-17-11-6-12-18-26/h4,6-8,11-14,17-18,25,27-29,40H,5,9-10,15-16,19-23H2,1-3H3,(H2,35,41)(H,36,42)(H,37,44)(H,38,43).

What are the key properties of benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 623.80 g/mol, XLogP of 3.64, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 10121909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).