(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide

C14H28N6O3S — CID 46882494

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide (PubChem CID 46882494) has the molecular formula C14H28N6O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide
• PubChem CID: 46882494
• Molecular Formula: C14H28N6O3S
• Molecular Weight: 360.48 g/mol
• Exact Mass: 360.19
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CS)C(N)=O
• InChI: InChI=1S/C14H28N6O3S/c1-8(2)6-10(12(15)22)20-13(23)9(19-11(21)7-24)4-3-5-18-14(16)17/h8-10,24H,3-7H2,1-2H3,(H2,15,22)(H,19,21)(H,20,23)(H4,16,17,18)/t9-,10-/m0/s1
• InChIKey: QKLCQMKMJCLLEG-UWVGGRQHSA-N
• XLogP: -1.53
• TPSA: 165.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.48
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide (CID 46882494) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CS)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide?

The InChIKey is QKLCQMKMJCLLEG-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H28N6O3S/c1-8(2)6-10(12(15)22)20-13(23)9(19-11(21)7-24)4-3-5-18-14(16)17/h8-10,24H,3-7H2,1-2H3,(H2,15,22)(H,19,21)(H,20,23)(H4,16,17,18)/t9-,10-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide?

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide has a molecular weight of 360.48 g/mol, XLogP of -1.53, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 46882494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).