(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid

C34H53N9O6S — CID 175963297

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175963297) has the molecular formula C34H53N9O6S and a molecular weight of 715.92 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 175963297
• Molecular Formula: C34H53N9O6S
• Molecular Weight: 715.92 g/mol
• Exact Mass: 715.38
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)NCCCC[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C)C(=O)N[C@H](CS)C(=O)O
• InChI: InChI=1S/C34H53N9O6S/c1-20(2)38-15-7-6-11-25(35)30(45)41-26(12-8-16-39-34(36)37)31(46)42-27(18-22-13-14-23-9-4-5-10-24(23)17-22)32(47)40-21(3)29(44)43-28(19-50)33(48)49/h4-5,9-10,13-14,17,20-21,25-28,38,50H,6-8,11-12,15-16,18-19,35H2,1-3H3,(H,40,47)(H,41,45)(H,42,46)(H,43,44)(H,48,49)(H4,36,37,39)/t21-,25+,26-,27+,28-/m1/s1
• InChIKey: PKHNLFGXIVTNPH-PDKZSJQVSA-N
• XLogP: -0.09
• TPSA: 256.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.92
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid (CID 175963297) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid is CC(C)NCCCC[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C)C(=O)N[C@H](CS)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is PKHNLFGXIVTNPH-PDKZSJQVSA-N. The full InChI is InChI=1S/C34H53N9O6S/c1-20(2)38-15-7-6-11-25(35)30(45)41-26(12-8-16-39-34(36)37)31(46)42-27(18-22-13-14-23-9-4-5-10-24(23)17-22)32(47)40-21(3)29(44)43-28(19-50)33(48)49/h4-5,9-10,13-14,17,20-21,25-28,38,50H,6-8,11-12,15-16,18-19,35H2,1-3H3,(H,40,47)(H,41,45)(H,42,46)(H,43,44)(H,48,49)(H4,36,37,39)/t21-,25+,26-,27+,28-/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 715.92 g/mol, XLogP of -0.09, 22 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175963297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).