(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide

C18H35N7O4 — CID 54765483

About (2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 54765483) has the molecular formula C18H35N7O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 54765483
• Molecular Formula: C18H35N7O4
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.28
• IUPAC Name: (2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C(C)C
• InChI: InChI=1S/C18H35N7O4/c1-5-7-12(23-11(4)26)16(28)24-13(8-6-9-22-18(20)21)17(29)25-14(10(2)3)15(19)27/h10,12-14H,5-9H2,1-4H3,(H2,19,27)(H,23,26)(H,24,28)(H,25,29)(H4,20,21,22)/t12-,13-,14-/m0/s1
• InChIKey: LADORHAXPJCFIZ-IHRRRGAJSA-N
• XLogP: -1.54
• TPSA: 194.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	-1.54
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-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 54765483) is (2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is CCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is LADORHAXPJCFIZ-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H35N7O4/c1-5-7-12(23-11(4)26)16(28)24-13(8-6-9-22-18(20)21)17(29)25-14(10(2)3)15(19)27/h10,12-14H,5-9H2,1-4H3,(H2,19,27)(H,23,26)(H,24,28)(H,25,29)(H4,20,21,22)/t12-,13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 413.52 g/mol, XLogP of -1.54, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 54765483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).