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

C46H56N12O6 — CID 174760783

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

(2S)-2,6-diamino-N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]hexanamide (PubChem CID 174760783) has the molecular formula C46H56N12O6 and a molecular weight of 873.03 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]hexanamide
• PubChem CID: 174760783
• Molecular Formula: C46H56N12O6
• Molecular Weight: 873.03 g/mol
• Exact Mass: 872.44
• IUPAC Name: (2S)-2,6-diamino-N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]hexanamide
• SMILES: C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)NC(=O)[C@@H](N)CCCCN
• InChI: InChI=1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-36-16-7-5-13-32(29)36)56-43(61)35(49)22-31-25-50-26-53-31)41(59)55-40(21-30-24-52-37-17-8-6-14-33(30)37)45(63)57-38(19-28-11-3-2-4-12-28)46(64)58-42(60)34(48)15-9-10-18-47/h2-8,11-14,16-17,23-27,34-35,38-40,51-52H,9-10,15,18-22,47-49H2,1H3,(H,50,53)(H,54,62)(H,55,59)(H,56,61)(H,57,63)(H,58,60,64)/t27-,34+,35+,38-,39+,40-/m1/s1
• InChIKey: FBZCJPSMXCRVJV-AXZROOOBSA-N
• XLogP: 1.03
• TPSA: 300.89 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.03
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]hexanamide (CID 174760783) is (2S)-2,6-diamino-N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]hexanamide.

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

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

What is the InChIKey of (2S)-2,6-diamino-N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]hexanamide?

The InChIKey is FBZCJPSMXCRVJV-AXZROOOBSA-N. The full InChI is InChI=1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-36-16-7-5-13-32(29)36)56-43(61)35(49)22-31-25-50-26-53-31)41(59)55-40(21-30-24-52-37-17-8-6-14-33(30)37)45(63)57-38(19-28-11-3-2-4-12-28)46(64)58-42(60)34(48)15-9-10-18-47/h2-8,11-14,16-17,23-27,34-35,38-40,51-52H,9-10,15,18-22,47-49H2,1H3,(H,50,53)(H,54,62)(H,55,59)(H,56,61)(H,57,63)(H,58,60,64)/t27-,34+,35+,38-,39+,40-/m1/s1.

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

(2S)-2,6-diamino-N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]hexanamide has a molecular weight of 873.03 g/mol, XLogP of 1.03, 22 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]hexanamide is sourced from PubChem (CID 174760783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).