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

C44H56N12O6 — CID 59446141

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

(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 59446141) has the molecular formula C44H56N12O6 and a molecular weight of 849.01 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 59446141
• Molecular Formula: C44H56N12O6
• Molecular Weight: 849.01 g/mol
• Exact Mass: 848.44
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C44H56N12O6/c1-28(51-42(60)38(23-31-25-49-35-17-9-8-16-33(31)35)53-41(59)34(46)24-32-26-48-27-50-32)40(58)55-56(21-19-29-12-4-2-5-13-29)44(62)54-37(22-30-14-6-3-7-15-30)43(61)52-36(39(47)57)18-10-11-20-45/h2-9,12-17,25-28,34,36-38,49H,10-11,18-24,45-46H2,1H3,(H2,47,57)(H,48,50)(H,51,60)(H,52,61)(H,53,59)(H,54,62)(H,55,58)/t28-,34-,36-,37+,38+/m0/s1
• InChIKey: OHWLNOHOUKGMFT-SNBYGVJCSA-N
• XLogP: 0.99
• TPSA: 288.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.01
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 59446141) is (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

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

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide is C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(CCc1ccccc1)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-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The InChIKey is OHWLNOHOUKGMFT-SNBYGVJCSA-N. The full InChI is InChI=1S/C44H56N12O6/c1-28(51-42(60)38(23-31-25-49-35-17-9-8-16-33(31)35)53-41(59)34(46)24-32-26-48-27-50-32)40(58)55-56(21-19-29-12-4-2-5-13-29)44(62)54-37(22-30-14-6-3-7-15-30)43(61)52-36(39(47)57)18-10-11-20-45/h2-9,12-17,25-28,34,36-38,49H,10-11,18-24,45-46H2,1H3,(H2,47,57)(H,48,50)(H,51,60)(H,52,61)(H,53,59)(H,54,62)(H,55,58)/t28-,34-,36-,37+,38+/m0/s1.

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

(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 849.01 g/mol, XLogP of 0.99, 22 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 59446141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).