tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate

C41H52ClN3O8 — CID 157254898

About tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate

tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate (PubChem CID 157254898) has the molecular formula C41H52ClN3O8 and a molecular weight of 750.33 g/mol. Its IUPAC name is tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate
• PubChem CID: 157254898
• Molecular Formula: C41H52ClN3O8
• Molecular Weight: 750.33 g/mol
• Exact Mass: 749.34
• IUPAC Name: tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate
• SMILES: Cc1cc(O)cc(C)c1CC(CC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)C[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C41H52ClN3O8/c1-26-19-32(46)20-27(2)33(26)22-31(24-37(48)53-41(3,4)5)39(50)45-35(36(47)23-30(38(43)49)21-28-13-7-6-8-14-28)17-11-12-18-44-40(51)52-25-29-15-9-10-16-34(29)42/h6-10,13-16,19-20,30-31,35,46H,11-12,17-18,21-25H2,1-5H3,(H2,43,49)(H,44,51)(H,45,50)/t30-,31?,35+/m1/s1
• InChIKey: LQHPUQSGLFNSOY-XFIYMNAWSA-N
• XLogP: 6.44
• TPSA: 174.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.33
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate?

The IUPAC name of tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate (CID 157254898) is tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate?

The canonical SMILES for tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate is Cc1cc(O)cc(C)c1CC(CC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)C[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate?

The InChIKey is LQHPUQSGLFNSOY-XFIYMNAWSA-N. The full InChI is InChI=1S/C41H52ClN3O8/c1-26-19-32(46)20-27(2)33(26)22-31(24-37(48)53-41(3,4)5)39(50)45-35(36(47)23-30(38(43)49)21-28-13-7-6-8-14-28)17-11-12-18-44-40(51)52-25-29-15-9-10-16-34(29)42/h6-10,13-16,19-20,30-31,35,46H,11-12,17-18,21-25H2,1-5H3,(H2,43,49)(H,44,51)(H,45,50)/t30-,31?,35+/m1/s1.

What are the key properties of tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate?

tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate has a molecular weight of 750.33 g/mol, XLogP of 6.44, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2R,5S)-1-amino-2-benzyl-9-[(2-chlorophenyl)methoxycarbonylamino]-1,4-dioxononan-5-yl]amino]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 157254898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).