(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide

C21H39N7O5S — CID 117094734

About (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide

(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide (PubChem CID 117094734) has the molecular formula C21H39N7O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide
• PubChem CID: 117094734
• Molecular Formula: C21H39N7O5S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.27
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide
• SMILES: CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](C)C=O
• InChI: InChI=1S/C21H39N7O5S/c1-12(2)17(26-14(4)30)20(33)28-15(7-6-9-24-21(22)23)19(32)27-16(8-10-34-5)18(31)25-13(3)11-29/h11-13,15-17H,6-10H2,1-5H3,(H,25,31)(H,26,30)(H,27,32)(H,28,33)(H4,22,23,24)/t13-,15-,16-,17-/m0/s1
• InChIKey: SDNCVIPMZKQBEA-HJWJTTGWSA-N
• XLogP: -1.37
• TPSA: 197.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide (CID 117094734) is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide is CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](C)C=O.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide?

The InChIKey is SDNCVIPMZKQBEA-HJWJTTGWSA-N. The full InChI is InChI=1S/C21H39N7O5S/c1-12(2)17(26-14(4)30)20(33)28-15(7-6-9-24-21(22)23)19(32)27-16(8-10-34-5)18(31)25-13(3)11-29/h11-13,15-17H,6-10H2,1-5H3,(H,25,31)(H,26,30)(H,27,32)(H,28,33)(H4,22,23,24)/t13-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide?

(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide has a molecular weight of 501.65 g/mol, XLogP of -1.37, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]pentanamide is sourced from PubChem (CID 117094734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).