methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate

C33H44N4O6S — CID 68718466

About methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate (PubChem CID 68718466) has the molecular formula C33H44N4O6S and a molecular weight of 624.80 g/mol. Its IUPAC name is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate
• PubChem CID: 68718466
• Molecular Formula: C33H44N4O6S
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.30
• IUPAC Name: methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate
• SMILES: COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)[C@@H](C)CCC[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C33H44N4O6S/c1-23(2)37(44(41,42)29-20-18-27(34)19-21-29)28(22-38)17-11-12-24(3)36(33(40)43-4)32(39)31(35)30(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-16,18-21,23-24,28,30-31,38H,11-12,17,22,34-35H2,1-4H3/t24-,28-,31-/m0/s1
• InChIKey: YOQJZJNTSSXQGF-IBFLQGPHSA-N
• XLogP: 4.34
• TPSA: 156.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate (CID 68718466) is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate is COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)[C@@H](C)CCC[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate?

The InChIKey is YOQJZJNTSSXQGF-IBFLQGPHSA-N. The full InChI is InChI=1S/C33H44N4O6S/c1-23(2)37(44(41,42)29-20-18-27(34)19-21-29)28(22-38)17-11-12-24(3)36(33(40)43-4)32(39)31(35)30(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-16,18-21,23-24,28,30-31,38H,11-12,17,22,34-35H2,1-4H3/t24-,28-,31-/m0/s1.

What are the key properties of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate?

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate has a molecular weight of 624.80 g/mol, XLogP of 4.34, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate is sourced from PubChem (CID 68718466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).