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

C25H35N7O5S — CID 175713685

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

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175713685) has the molecular formula C25H35N7O5S and a molecular weight of 545.67 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 175713685
• Molecular Formula: C25H35N7O5S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.24
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C25H35N7O5S/c1-14(21(33)32-20(13-38)24(36)37)30-23(35)19(31-22(34)18(26)7-4-10-29-25(27)28)12-15-8-9-16-5-2-3-6-17(16)11-15/h2-3,5-6,8-9,11,14,18-20,38H,4,7,10,12-13,26H2,1H3,(H,30,35)(H,31,34)(H,32,33)(H,36,37)(H4,27,28,29)/t14-,18-,19-,20-/m0/s1
• InChIKey: PZCWQPNCNXZHPW-DSYPUSFNSA-N
• XLogP: -0.75
• TPSA: 215.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	-0.75
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': '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 (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid (CID 175713685) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is PZCWQPNCNXZHPW-DSYPUSFNSA-N. The full InChI is InChI=1S/C25H35N7O5S/c1-14(21(33)32-20(13-38)24(36)37)30-23(35)19(31-22(34)18(26)7-4-10-29-25(27)28)12-15-8-9-16-5-2-3-6-17(16)11-15/h2-3,5-6,8-9,11,14,18-20,38H,4,7,10,12-13,26H2,1H3,(H,30,35)(H,31,34)(H,32,33)(H,36,37)(H4,27,28,29)/t14-,18-,19-,20-/m0/s1.

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

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 545.67 g/mol, XLogP of -0.75, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175713685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).