[(2S)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium

C17H31N10O6+ — CID 149430294

About [(2S)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium

[(2S)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium (PubChem CID 149430294) has the molecular formula C17H31N10O6+ and a molecular weight of 471.50 g/mol. Its IUPAC name is [(2S)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium.

Molecular Properties

• Compound Name: [(2S)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium
• PubChem CID: 149430294
• Molecular Formula: C17H31N10O6+
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.24
• IUPAC Name: [(2S)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium
• SMILES: NC(=O)CC[C@H](NC(=O)N[C@@H](CCCN=C(N)N)c1nc([C@@H](N)CCC(N)=O)no1)C(=O)[OH2+]
• InChI: InChI=1S/C17H30N10O6/c18-8(3-5-11(19)28)13-26-14(33-27-13)9(2-1-7-23-16(21)22)24-17(32)25-10(15(30)31)4-6-12(20)29/h8-10H,1-7,18H2,(H2,19,28)(H2,20,29)(H,30,31)(H4,21,22,23)(H2,24,25,32)/p+1/t8-,9-,10-/m0/s1
• InChIKey: YUXNEJSAKSJNQV-GUBZILKMSA-O
• XLogP: -3.39
• TPSA: 296.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	-3.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium?

The IUPAC name of [(2S)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium (CID 149430294) is [(2S)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium.

What is the SMILES notation for [(2S)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium?

The canonical SMILES for [(2S)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium is NC(=O)CC[C@H](NC(=O)N[C@@H](CCCN=C(N)N)c1nc([C@@H](N)CCC(N)=O)no1)C(=O)[OH2+].

What is the InChIKey of [(2S)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium?

The InChIKey is YUXNEJSAKSJNQV-GUBZILKMSA-O. The full InChI is InChI=1S/C17H30N10O6/c18-8(3-5-11(19)28)13-26-14(33-27-13)9(2-1-7-23-16(21)22)24-17(32)25-10(15(30)31)4-6-12(20)29/h8-10H,1-7,18H2,(H2,19,28)(H2,20,29)(H,30,31)(H4,21,22,23)(H2,24,25,32)/p+1/t8-,9-,10-/m0/s1.

What are the key properties of [(2S)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium?

[(2S)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium has a molecular weight of 471.50 g/mol, XLogP of -3.39, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-amino-2-[[(1S)-4-(diaminomethylideneamino)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]-5-oxopentanoyl]oxidanium is sourced from PubChem (CID 149430294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).