2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

C21H38N10O7 — CID 134343741

About 2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 134343741) has the molecular formula C21H38N10O7 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 134343741
• Molecular Formula: C21H38N10O7
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.29
• IUPAC Name: 2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(=O)NC(CN=C(N)N)C[C@H](N)c1noc(CNC(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O)n1
• InChI: InChI=1S/C21H38N10O7/c1-9(2)5-14(18(34)30-16(10(3)32)19(35)36)28-21(37)26-8-15-29-17(31-38-15)13(22)6-12(27-11(4)33)7-25-20(23)24/h9-10,12-14,16,32H,5-8,22H2,1-4H3,(H,27,33)(H,30,34)(H,35,36)(H4,23,24,25)(H2,26,28,37)/t10?,12?,13-,14?,16?/m0/s1
• InChIKey: DFVSPSWPXJESQP-HYKREUMHSA-N
• XLogP: -2.60
• TPSA: 286.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (CID 134343741) is 2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is CC(=O)NC(CN=C(N)N)C[C@H](N)c1noc(CNC(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O)n1.

What is the InChIKey of 2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is DFVSPSWPXJESQP-HYKREUMHSA-N. The full InChI is InChI=1S/C21H38N10O7/c1-9(2)5-14(18(34)30-16(10(3)32)19(35)36)28-21(37)26-8-15-29-17(31-38-15)13(22)6-12(27-11(4)33)7-25-20(23)24/h9-10,12-14,16,32H,5-8,22H2,1-4H3,(H,27,33)(H,30,34)(H,35,36)(H4,23,24,25)(H2,26,28,37)/t10?,12?,13-,14?,16?/m0/s1.

What are the key properties of 2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 542.60 g/mol, XLogP of -2.60, 15 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-[(1S)-3-acetamido-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134343741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).