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

C43H54N12O7 — CID 59446105

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

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 59446105) has the molecular formula C43H54N12O7 and a molecular weight of 850.98 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 59446105
• Molecular Formula: C43H54N12O7
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.42
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: C[C@H](NC(=O)N(Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C43H54N12O7/c1-26(50-43(62)55(24-28-14-16-31(56)17-15-28)54-40(59)33(45)21-30-23-47-25-49-30)39(58)52-37(20-29-22-48-34-12-6-5-11-32(29)34)42(61)53-36(19-27-9-3-2-4-10-27)41(60)51-35(38(46)57)13-7-8-18-44/h2-6,9-12,14-17,22-23,25-26,33,35-37,48,56H,7-8,13,18-21,24,44-45H2,1H3,(H2,46,57)(H,47,49)(H,50,62)(H,51,60)(H,52,58)(H,53,61)(H,54,59)/t26-,33-,35-,36+,37-/m0/s1
• InChIKey: LUQOZTLXVQPFIZ-GAXGVYBQSA-N
• XLogP: 0.65
• TPSA: 308.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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-[[(2S)-2-[[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 59446105) is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

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

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

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

The InChIKey is LUQOZTLXVQPFIZ-GAXGVYBQSA-N. The full InChI is InChI=1S/C43H54N12O7/c1-26(50-43(62)55(24-28-14-16-31(56)17-15-28)54-40(59)33(45)21-30-23-47-25-49-30)39(58)52-37(20-29-22-48-34-12-6-5-11-32(29)34)42(61)53-36(19-27-9-3-2-4-10-27)41(60)51-35(38(46)57)13-7-8-18-44/h2-6,9-12,14-17,22-23,25-26,33,35-37,48,56H,7-8,13,18-21,24,44-45H2,1H3,(H2,46,57)(H,47,49)(H,50,62)(H,51,60)(H,52,58)(H,53,61)(H,54,59)/t26-,33-,35-,36+,37-/m0/s1.

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

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 850.98 g/mol, XLogP of 0.65, 21 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 59446105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).