(2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide

C51H63N9O5 — CID 11844990

About (2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide

(2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide (PubChem CID 11844990) has the molecular formula C51H63N9O5 and a molecular weight of 882.12 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide
• PubChem CID: 11844990
• Molecular Formula: C51H63N9O5
• Molecular Weight: 882.12 g/mol
• Exact Mass: 881.50
• IUPAC Name: (2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccccc1)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C51H63N9O5/c1-31(2)23-42(47(53)61)56-46(24-32(3)4)60-51(65)45(28-36-30-55-41-22-14-12-20-38(36)41)59-49(63)43(26-34-17-9-6-10-18-34)58-50(64)44(27-35-29-54-40-21-13-11-19-37(35)40)57-48(62)39(52)25-33-15-7-5-8-16-33/h5-22,29-32,39,42-46,54-56H,23-28,52H2,1-4H3,(H2,53,61)(H,57,62)(H,58,64)(H,59,63)(H,60,65)/t39-,42+,43+,44-,45-,46+/m1/s1
• InChIKey: GIEXTWPQRWGQSL-NIBMPDBJSA-N
• XLogP: 4.68
• TPSA: 229.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.12
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide (CID 11844990) is (2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccccc1)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of (2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide?

The InChIKey is GIEXTWPQRWGQSL-NIBMPDBJSA-N. The full InChI is InChI=1S/C51H63N9O5/c1-31(2)23-42(47(53)61)56-46(24-32(3)4)60-51(65)45(28-36-30-55-41-22-14-12-20-38(36)41)59-49(63)43(26-34-17-9-6-10-18-34)58-50(64)44(27-35-29-54-40-21-13-11-19-37(35)40)57-48(62)39(52)25-33-15-7-5-8-16-33/h5-22,29-32,39,42-46,54-56H,23-28,52H2,1-4H3,(H2,53,61)(H,57,62)(H,58,64)(H,59,63)(H,60,65)/t39-,42+,43+,44-,45-,46+/m1/s1.

What are the key properties of (2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide?

(2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide has a molecular weight of 882.12 g/mol, XLogP of 4.68, 23 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]amino]-4-methylpentanamide is sourced from PubChem (CID 11844990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).