(2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid

C23H37N9O5 — CID 145150694

About (2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid

(2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid (PubChem CID 145150694) has the molecular formula C23H37N9O5 and a molecular weight of 519.61 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid
• PubChem CID: 145150694
• Molecular Formula: C23H37N9O5
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.29
• IUPAC Name: (2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)N[C@@H](CCCCN=C(N)N)C(=O)O)c1nc([C@@H](N)Cc2ccc(O)cc2)no1
• InChI: InChI=1S/C23H37N9O5/c24-11-3-1-5-17(29-23(36)30-18(21(34)35)6-2-4-12-28-22(26)27)20-31-19(32-37-20)16(25)13-14-7-9-15(33)10-8-14/h7-10,16-18,33H,1-6,11-13,24-25H2,(H,34,35)(H4,26,27,28)(H2,29,30,36)/t16-,17-,18-/m0/s1
• InChIKey: GAGDPQNELPSZLD-BZSNNMDCSA-N
• XLogP: 0.38
• TPSA: 254.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid?

The IUPAC name of (2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid (CID 145150694) is (2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid is NCCCC[C@H](NC(=O)N[C@@H](CCCCN=C(N)N)C(=O)O)c1nc([C@@H](N)Cc2ccc(O)cc2)no1.

What is the InChIKey of (2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid?

The InChIKey is GAGDPQNELPSZLD-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H37N9O5/c24-11-3-1-5-17(29-23(36)30-18(21(34)35)6-2-4-12-28-22(26)27)20-31-19(32-37-20)16(25)13-14-7-9-15(33)10-8-14/h7-10,16-18,33H,1-6,11-13,24-25H2,(H,34,35)(H4,26,27,28)(H2,29,30,36)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid?

(2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid has a molecular weight of 519.61 g/mol, XLogP of 0.38, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-amino-1-[3-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,4-oxadiazol-5-yl]pentyl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid is sourced from PubChem (CID 145150694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).