(2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

C36H49N7O5 — CID 163928544

About (2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

(2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 163928544) has the molecular formula C36H49N7O5 and a molecular weight of 659.83 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 163928544
• Molecular Formula: C36H49N7O5
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.38
• IUPAC Name: (2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: CNCCCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)N[C@H](C)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C36H49N7O5/c1-24(34(46)43-31(22-25-11-4-3-5-12-25)36(48)42-29(33(38)45)15-8-9-19-37)40-35(47)30(41-32(44)16-10-20-39-2)23-26-17-18-27-13-6-7-14-28(27)21-26/h3-7,11-14,17-18,21,24,29-31,39H,8-10,15-16,19-20,22-23,37H2,1-2H3,(H2,38,45)(H,40,47)(H,41,44)(H,42,48)(H,43,46)/t24-,29+,30?,31?/m1/s1
• InChIKey: RGQMSJAINOBJTD-XOPJSNJVSA-N
• XLogP: 1.20
• TPSA: 197.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 163928544) is (2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is CNCCCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)N[C@H](C)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The InChIKey is RGQMSJAINOBJTD-XOPJSNJVSA-N. The full InChI is InChI=1S/C36H49N7O5/c1-24(34(46)43-31(22-25-11-4-3-5-12-25)36(48)42-29(33(38)45)15-8-9-19-37)40-35(47)30(41-32(44)16-10-20-39-2)23-26-17-18-27-13-6-7-14-28(27)21-26/h3-7,11-14,17-18,21,24,29-31,39H,8-10,15-16,19-20,22-23,37H2,1-2H3,(H2,38,45)(H,40,47)(H,41,44)(H,42,48)(H,43,46)/t24-,29+,30?,31?/m1/s1.

What are the key properties of (2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

(2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 659.83 g/mol, XLogP of 1.20, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 163928544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).