benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C40H54ClN7O9 — CID 123459549

About benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 123459549) has the molecular formula C40H54ClN7O9 and a molecular weight of 812.36 g/mol. Its IUPAC name is benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 123459549
• Molecular Formula: C40H54ClN7O9
• Molecular Weight: 812.36 g/mol
• Exact Mass: 811.37
• IUPAC Name: benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CC1=CC(O)CC(C)=C1CC(NC(=O)C(CCCN)NC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1Cl)C(=O)NCC(N)=O
• InChI: InChI=1S/C40H54ClN7O9/c1-25-19-29(49)20-26(2)30(25)21-34(47-37(52)33(16-10-17-42)48-40(55)56-23-27-11-4-3-5-12-27)38(53)46-32(36(51)45-22-35(43)50)15-8-9-18-44-39(54)57-24-28-13-6-7-14-31(28)41/h3-7,11-14,19,29,32-34,49H,8-10,15-18,20-24,42H2,1-2H3,(H2,43,50)(H,44,54)(H,45,51)(H,46,53)(H,47,52)(H,48,55)
• InChIKey: YNFCVRLKDLSFBT-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 253.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.36
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 123459549) is benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC1=CC(O)CC(C)=C1CC(NC(=O)C(CCCN)NC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1Cl)C(=O)NCC(N)=O.

What is the InChIKey of benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The InChIKey is YNFCVRLKDLSFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54ClN7O9/c1-25-19-29(49)20-26(2)30(25)21-34(47-37(52)33(16-10-17-42)48-40(55)56-23-27-11-4-3-5-12-27)38(53)46-32(36(51)45-22-35(43)50)15-8-9-18-44-39(54)57-24-28-13-6-7-14-31(28)41/h3-7,11-14,19,29,32-34,49H,8-10,15-18,20-24,42H2,1-2H3,(H2,43,50)(H,44,54)(H,45,51)(H,46,53)(H,47,52)(H,48,55).

What are the key properties of benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 812.36 g/mol, XLogP of 2.76, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-amino-1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 123459549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).