(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C20H37N7O4 — CID 54765991

About (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 54765991) has the molecular formula C20H37N7O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 54765991
• Molecular Formula: C20H37N7O4
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.29
• IUPAC Name: (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C20H37N7O4/c1-12(24-14(3)28)18(30)27-16(10-7-11-23-20(21)22)19(31)25-13(2)17(29)26-15-8-5-4-6-9-15/h12-13,15-16H,4-11H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)(H4,21,22,23)/t12-,13-,16-/m0/s1
• InChIKey: CUVJVUKWIMYOSY-XEZPLFJOSA-N
• XLogP: -1.00
• TPSA: 180.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	-1.00
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-acetamidopropanoyl]amino]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 54765991) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NC1CCCCC1.

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

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

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

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 439.56 g/mol, XLogP of -1.00, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 54765991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).