(2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide

C41H52FN13O7S — CID 145022411

About (2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 145022411) has the molecular formula C41H52FN13O7S and a molecular weight of 890.02 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 145022411
• Molecular Formula: C41H52FN13O7S
• Molecular Weight: 890.02 g/mol
• Exact Mass: 889.38
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)N(Cc1ccc(F)cc1)NC(=O)[C@H](N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C41H52FN13O7S/c42-28-15-13-26(14-16-28)23-55(63(61,62)54-35(18-25-8-2-1-3-9-25)40(59)50-33(37(46)56)12-6-7-17-43)53-41(60)36(45)52-39(58)34(19-27-21-48-32-11-5-4-10-30(27)32)51-38(57)31(44)20-29-22-47-24-49-29/h1-5,8-11,13-16,21-22,24,31,33-36,48,54H,6-7,12,17-20,23,43-45H2,(H2,46,56)(H,47,49)(H,50,59)(H,51,57)(H,52,58)(H,53,60)/t31-,33-,34+,35+,36+/m0/s1
• InChIKey: OBDPGRVQKWHWRN-WAEODVKJSA-N
• XLogP: -0.89
• TPSA: 331.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.02
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 145022411) is (2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide is NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)N(Cc1ccc(F)cc1)NC(=O)[C@H](N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The InChIKey is OBDPGRVQKWHWRN-WAEODVKJSA-N. The full InChI is InChI=1S/C41H52FN13O7S/c42-28-15-13-26(14-16-28)23-55(63(61,62)54-35(18-25-8-2-1-3-9-25)40(59)50-33(37(46)56)12-6-7-17-43)53-41(60)36(45)52-39(58)34(19-27-21-48-32-11-5-4-10-30(27)32)51-38(57)31(44)20-29-22-47-24-49-29/h1-5,8-11,13-16,21-22,24,31,33-36,48,54H,6-7,12,17-20,23,43-45H2,(H2,46,56)(H,47,49)(H,50,59)(H,51,57)(H,52,58)(H,53,60)/t31-,33-,34+,35+,36+/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

(2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 890.02 g/mol, XLogP of -0.89, 24 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-[[[[(2R)-2-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-[(4-fluorophenyl)methyl]sulfamoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 145022411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).