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

C47H56N12O6 — CID 46912731

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

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(3R)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 46912731) has the molecular formula C47H56N12O6 and a molecular weight of 885.04 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(3R)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(3R)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 46912731
• Molecular Formula: C47H56N12O6
• Molecular Weight: 885.04 g/mol
• Exact Mass: 884.44
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(3R)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)N1CC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](N)Cc2cnc[nH]2)C1=O)C(N)=O
• InChI: InChI=1S/C47H56N12O6/c48-18-9-8-16-37(42(50)60)55-44(62)39(20-28-10-2-1-3-11-28)58-46(64)41(22-30-25-53-36-15-7-5-13-33(30)36)59-19-17-38(47(59)65)56-45(63)40(21-29-24-52-35-14-6-4-12-32(29)35)57-43(61)34(49)23-31-26-51-27-54-31/h1-7,10-15,24-27,34,37-41,52-53H,8-9,16-23,48-49H2,(H2,50,60)(H,51,54)(H,55,62)(H,56,63)(H,57,61)(H,58,64)/t34-,37+,38-,39+,40-,41+/m1/s1
• InChIKey: ZSUPWDIXRLTMNM-HWGHZMIRSA-N
• XLogP: 1.12
• TPSA: 292.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.04
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(3R)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 46912731) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(3R)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

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

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(3R)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)N1CC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](N)Cc2cnc[nH]2)C1=O)C(N)=O.

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

The InChIKey is ZSUPWDIXRLTMNM-HWGHZMIRSA-N. The full InChI is InChI=1S/C47H56N12O6/c48-18-9-8-16-37(42(50)60)55-44(62)39(20-28-10-2-1-3-11-28)58-46(64)41(22-30-25-53-36-15-7-5-13-33(30)36)59-19-17-38(47(59)65)56-45(63)40(21-29-24-52-35-14-6-4-12-32(29)35)57-43(61)34(49)23-31-26-51-27-54-31/h1-7,10-15,24-27,34,37-41,52-53H,8-9,16-23,48-49H2,(H2,50,60)(H,51,54)(H,55,62)(H,56,63)(H,57,61)(H,58,64)/t34-,37+,38-,39+,40-,41+/m1/s1.

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

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(3R)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 885.04 g/mol, XLogP of 1.12, 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-[[(2S)-2-[[(2S)-2-[(3R)-3-[[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrrolidin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 46912731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).