(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid

C12H24N6O4S2 — CID 145454639

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

(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 145454639) has the molecular formula C12H24N6O4S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 145454639
• Molecular Formula: C12H24N6O4S2
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.13
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C12H24N6O4S2/c13-6(4-23)9(19)17-7(2-1-3-16-12(14)15)10(20)18-8(5-24)11(21)22/h6-8,23-24H,1-5,13H2,(H,17,19)(H,18,20)(H,21,22)(H4,14,15,16)/t6-,7-,8-/m0/s1
• InChIKey: OCEHKDFAWQIBHH-FXQIFTODSA-N
• XLogP: -2.72
• TPSA: 185.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.50
LogP ≤ 5	-2.72
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-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid (CID 145454639) is (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is OCEHKDFAWQIBHH-FXQIFTODSA-N. The full InChI is InChI=1S/C12H24N6O4S2/c13-6(4-23)9(19)17-7(2-1-3-16-12(14)15)10(20)18-8(5-24)11(21)22/h6-8,23-24H,1-5,13H2,(H,17,19)(H,18,20)(H,21,22)(H4,14,15,16)/t6-,7-,8-/m0/s1.

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

(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 380.50 g/mol, XLogP of -2.72, 11 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 145454639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).