(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-naphthalen-2-yl-2-(2-propanoylhydrazinyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

C42H50N8O5 — CID 10190623

About (2S)-6-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-naphthalen-2-yl-2-(2-propanoylhydrazinyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-naphthalen-2-yl-2-(2-propanoylhydrazinyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 10190623) has the molecular formula C42H50N8O5 and a molecular weight of 746.91 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-naphthalen-2-yl-2-(2-propanoylhydrazinyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-naphthalen-2-yl-2-(2-propanoylhydrazinyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 10190623
• Molecular Formula: C42H50N8O5
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.39
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-naphthalen-2-yl-2-(2-propanoylhydrazinyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: CCC(=O)NN[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C42H50N8O5/c1-2-38(51)50-49-37(24-28-19-20-29-14-6-7-15-30(29)22-28)42(55)48-36(25-31-26-45-33-17-9-8-16-32(31)33)41(54)47-35(23-27-12-4-3-5-13-27)40(53)46-34(39(44)52)18-10-11-21-43/h3-9,12-17,19-20,22,26,34-37,45,49H,2,10-11,18,21,23-25,43H2,1H3,(H2,44,52)(H,46,53)(H,47,54)(H,48,55)(H,50,51)/t34-,35-,36+,37+/m0/s1
• InChIKey: NDLIXMJZRJVEMB-DNMDQSTESA-N
• XLogP: 2.82
• TPSA: 213.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-naphthalen-2-yl-2-(2-propanoylhydrazinyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 10190623) is (2S)-6-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-naphthalen-2-yl-2-(2-propanoylhydrazinyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

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

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-naphthalen-2-yl-2-(2-propanoylhydrazinyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is CCC(=O)NN[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O.

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

The InChIKey is NDLIXMJZRJVEMB-DNMDQSTESA-N. The full InChI is InChI=1S/C42H50N8O5/c1-2-38(51)50-49-37(24-28-19-20-29-14-6-7-15-30(29)22-28)42(55)48-36(25-31-26-45-33-17-9-8-16-32(31)33)41(54)47-35(23-27-12-4-3-5-13-27)40(53)46-34(39(44)52)18-10-11-21-43/h3-9,12-17,19-20,22,26,34-37,45,49H,2,10-11,18,21,23-25,43H2,1H3,(H2,44,52)(H,46,53)(H,47,54)(H,48,55)(H,50,51)/t34-,35-,36+,37+/m0/s1.

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

(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-naphthalen-2-yl-2-(2-propanoylhydrazinyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 746.91 g/mol, XLogP of 2.82, 20 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2R)-3-naphthalen-2-yl-2-(2-propanoylhydrazinyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 10190623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).