(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide

C20H37N7O4 — CID 54765659

About (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 54765659) has the molecular formula C20H37N7O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 54765659
• Molecular Formula: C20H37N7O4
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.29
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C1CCCC1)C(C)C
• InChI: InChI=1S/C20H37N7O4/c1-11(2)15(25-12(3)28)19(31)26-14(9-6-10-24-20(22)23)18(30)27-16(17(21)29)13-7-4-5-8-13/h11,13-16H,4-10H2,1-3H3,(H2,21,29)(H,25,28)(H,26,31)(H,27,30)(H4,22,23,24)/t14-,15-,16-/m0/s1
• InChIKey: GIGAYQWGNYRKQB-JYJNAYRXSA-N
• XLogP: -1.15
• 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	-1.15
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-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide (CID 54765659) is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C1CCCC1)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is GIGAYQWGNYRKQB-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H37N7O4/c1-11(2)15(25-12(3)28)19(31)26-14(9-6-10-24-20(22)23)18(30)27-16(17(21)29)13-7-4-5-8-13/h11,13-16H,4-10H2,1-3H3,(H2,21,29)(H,25,28)(H,26,31)(H,27,30)(H4,22,23,24)/t14-,15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 439.56 g/mol, XLogP of -1.15, 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-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 54765659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).