(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide

C26H39N7O6S — CID 118912872

About (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 118912872) has the molecular formula C26H39N7O6S and a molecular weight of 577.71 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 118912872
• Molecular Formula: C26H39N7O6S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.27
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: COc1ccc(CN(NC(=O)[C@H](C)N)S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1
• InChI: InChI=1S/C26H39N7O6S/c1-18(28)25(35)31-33(17-20-11-13-21(39-2)14-12-20)40(37,38)32-23(16-19-8-4-3-5-9-19)26(36)30-22(24(29)34)10-6-7-15-27/h3-5,8-9,11-14,18,22-23,32H,6-7,10,15-17,27-28H2,1-2H3,(H2,29,34)(H,30,36)(H,31,35)/t18-,22-,23+/m0/s1
• InChIKey: RDLQOZKUYJIXEG-OFAXGOBFSA-N
• XLogP: -0.58
• TPSA: 211.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 118912872) is (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide is COc1ccc(CN(NC(=O)[C@H](C)N)S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)cc1.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The InChIKey is RDLQOZKUYJIXEG-OFAXGOBFSA-N. The full InChI is InChI=1S/C26H39N7O6S/c1-18(28)25(35)31-33(17-20-11-13-21(39-2)14-12-20)40(37,38)32-23(16-19-8-4-3-5-9-19)26(36)30-22(24(29)34)10-6-7-15-27/h3-5,8-9,11-14,18,22-23,32H,6-7,10,15-17,27-28H2,1-2H3,(H2,29,34)(H,30,36)(H,31,35)/t18-,22-,23+/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 577.71 g/mol, XLogP of -0.58, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-aminopropanoyl]amino]-[(4-methoxyphenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 118912872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).