benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

C37H45ClN6O9 — CID 155217397

About benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 155217397) has the molecular formula C37H45ClN6O9 and a molecular weight of 753.25 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 155217397
• Molecular Formula: C37H45ClN6O9
• Molecular Weight: 753.25 g/mol
• Exact Mass: 752.29
• IUPAC Name: benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)NCC(N)=O
• InChI: InChI=1S/C37H45ClN6O9/c1-23-16-27(45)17-24(2)28(23)18-31(43-33(47)20-42-37(51)52-21-25-10-4-3-5-11-25)35(49)44-30(34(48)41-19-32(39)46)14-8-9-15-40-36(50)53-22-26-12-6-7-13-29(26)38/h3-7,10-13,16-17,30-31,45H,8-9,14-15,18-22H2,1-2H3,(H2,39,46)(H,40,50)(H,41,48)(H,42,51)(H,43,47)(H,44,49)/t30-,31-/m0/s1
• InChIKey: YBWJRSILBLYXJV-CONSDPRKSA-N
• XLogP: 2.80
• TPSA: 227.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.25
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (CID 155217397) is benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is Cc1cc(O)cc(C)c1C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)NCC(N)=O.

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

The InChIKey is YBWJRSILBLYXJV-CONSDPRKSA-N. The full InChI is InChI=1S/C37H45ClN6O9/c1-23-16-27(45)17-24(2)28(23)18-31(43-33(47)20-42-37(51)52-21-25-10-4-3-5-11-25)35(49)44-30(34(48)41-19-32(39)46)14-8-9-15-40-36(50)53-22-26-12-6-7-13-29(26)38/h3-7,10-13,16-17,30-31,45H,8-9,14-15,18-22H2,1-2H3,(H2,39,46)(H,40,50)(H,41,48)(H,42,51)(H,43,47)(H,44,49)/t30-,31-/m0/s1.

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

benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 753.25 g/mol, XLogP of 2.80, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 155217397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).