(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C20H37N7O4 — CID 10741719

About (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 10741719) has the molecular formula C20H37N7O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 10741719
• Molecular Formula: C20H37N7O4
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.29
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(N)=O
• InChI: InChI=1S/C20H37N7O4/c1-12(17(21)29)25-18(30)15(9-6-10-24-20(22)23)27-19(31)16(26-13(2)28)11-14-7-4-3-5-8-14/h12,14-16H,3-11H2,1-2H3,(H2,21,29)(H,25,30)(H,26,28)(H,27,31)(H4,22,23,24)/t12-,15-,16-/m0/s1
• InChIKey: ZWTHUKALBUITJU-RCBQFDQVSA-N
• XLogP: -1.01
• TPSA: 194.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	-1.01
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 10741719) is (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is ZWTHUKALBUITJU-RCBQFDQVSA-N. The full InChI is InChI=1S/C20H37N7O4/c1-12(17(21)29)25-18(30)15(9-6-10-24-20(22)23)27-19(31)16(26-13(2)28)11-14-7-4-3-5-8-14/h12,14-16H,3-11H2,1-2H3,(H2,21,29)(H,25,30)(H,26,28)(H,27,31)(H4,22,23,24)/t12-,15-,16-/m0/s1.

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

(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 439.56 g/mol, XLogP of -1.01, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 10741719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).