(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

C19H36N6O4S — CID 166930416

About (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 166930416) has the molecular formula C19H36N6O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
• PubChem CID: 166930416
• Molecular Formula: C19H36N6O4S
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.25
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
• SMILES: CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
• InChI: InChI=1S/C19H36N6O4S/c1-12(2)10-16(25-17(28)15(7-9-30-4)23-13(3)27)18(29)24-14(11-26)6-5-8-22-19(20)21/h11-12,14-16H,5-10H2,1-4H3,(H,23,27)(H,24,29)(H,25,28)(H4,20,21,22)/t14-,15-,16-/m0/s1
• InChIKey: APXLRCBHLOLILZ-JYJNAYRXSA-N
• XLogP: -0.49
• TPSA: 168.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (CID 166930416) is (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The InChIKey is APXLRCBHLOLILZ-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H36N6O4S/c1-12(2)10-16(25-17(28)15(7-9-30-4)23-13(3)27)18(29)24-14(11-26)6-5-8-22-19(20)21/h11-12,14-16H,5-10H2,1-4H3,(H,23,27)(H,24,29)(H,25,28)(H4,20,21,22)/t14-,15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 444.60 g/mol, XLogP of -0.49, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 166930416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).