(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C17H33N7O5S — CID 175713161

About (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 175713161) has the molecular formula C17H33N7O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• PubChem CID: 175713161
• Molecular Formula: C17H33N7O5S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.23
• IUPAC Name: (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C17H33N7O5S/c1-9(2)6-11(16(28)29)23-13(25)7-22-15(27)12(8-30)24-14(26)10(18)4-3-5-21-17(19)20/h9-12,30H,3-8,18H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)(H4,19,20,21)/t10-,11-,12-/m0/s1
• InChIKey: NRGSYKDXQAFUAL-SRVKXCTJSA-N
• XLogP: -2.49
• TPSA: 215.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	-2.49
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 (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 175713161) is (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The InChIKey is NRGSYKDXQAFUAL-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H33N7O5S/c1-9(2)6-11(16(28)29)23-13(25)7-22-15(27)12(8-30)24-14(26)10(18)4-3-5-21-17(19)20/h9-12,30H,3-8,18H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)(H4,19,20,21)/t10-,11-,12-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 447.56 g/mol, XLogP of -2.49, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175713161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).