(2S)-6-amino-2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]hexanamide

C41H52N12O6 — CID 44604125

About (2S)-6-amino-2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]hexanamide

(2S)-6-amino-2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]hexanamide (PubChem CID 44604125) has the molecular formula C41H52N12O6 and a molecular weight of 808.95 g/mol. Its IUPAC name is (2S)-6-amino-2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]hexanamide
• PubChem CID: 44604125
• Molecular Formula: C41H52N12O6
• Molecular Weight: 808.95 g/mol
• Exact Mass: 808.41
• IUPAC Name: (2S)-6-amino-2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]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]1CC(=O)N([C@@H](CCCCN)C(N)=O)C1
• InChI: InChI=1S/C41H52N12O6/c1-23(49-40(58)33(14-24-18-46-31-10-4-2-8-28(24)31)52-39(57)30(43)16-26-20-45-22-48-26)38(56)51-34(15-25-19-47-32-11-5-3-9-29(25)32)41(59)50-27-17-36(54)53(21-27)35(37(44)55)12-6-7-13-42/h2-5,8-11,18-20,22-23,27,30,33-35,46-47H,6-7,12-17,21,42-43H2,1H3,(H2,44,55)(H,45,48)(H,49,58)(H,50,59)(H,51,56)(H,52,57)/t23-,27+,30-,33+,34-,35-/m0/s1
• InChIKey: XCXOWOGARHIXMQ-JVEMCFMISA-N
• XLogP: -0.10
• TPSA: 292.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.95
LogP ≤ 5	-0.10
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-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]hexanamide (CID 44604125) is (2S)-6-amino-2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]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]1CC(=O)N([C@@H](CCCCN)C(N)=O)C1.

What is the InChIKey of (2S)-6-amino-2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]hexanamide?

The InChIKey is XCXOWOGARHIXMQ-JVEMCFMISA-N. The full InChI is InChI=1S/C41H52N12O6/c1-23(49-40(58)33(14-24-18-46-31-10-4-2-8-28(24)31)52-39(57)30(43)16-26-20-45-22-48-26)38(56)51-34(15-25-19-47-32-11-5-3-9-29(25)32)41(59)50-27-17-36(54)53(21-27)35(37(44)55)12-6-7-13-42/h2-5,8-11,18-20,22-23,27,30,33-35,46-47H,6-7,12-17,21,42-43H2,1H3,(H2,44,55)(H,45,48)(H,49,58)(H,50,59)(H,51,56)(H,52,57)/t23-,27+,30-,33+,34-,35-/m0/s1.

What are the key properties of (2S)-6-amino-2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]hexanamide?

(2S)-6-amino-2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]hexanamide has a molecular weight of 808.95 g/mol, XLogP of -0.10, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-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]-2-oxopyrrolidin-1-yl]hexanamide is sourced from PubChem (CID 44604125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).