(2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide

C37H50N12O4 — CID 169002266

About (2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide

(2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide (PubChem CID 169002266) has the molecular formula C37H50N12O4 and a molecular weight of 726.89 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide
• PubChem CID: 169002266
• Molecular Formula: C37H50N12O4
• Molecular Weight: 726.89 g/mol
• Exact Mass: 726.41
• IUPAC Name: (2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)[C@@H](N)Cc5ccc(Cn6cc(CON)nn6)cc5)CC4)cc3)c2n1
• InChI: InChI=1S/C37H50N12O4/c1-2-3-18-52-36-43-33(39)32-34(44-36)49(37(51)42-32)22-29-10-8-27(9-11-29)20-47-16-13-25(14-17-47)12-15-41-35(50)31(38)19-26-4-6-28(7-5-26)21-48-23-30(24-53-40)45-46-48/h4-11,23,25,31H,2-3,12-22,24,38,40H2,1H3,(H,41,50)(H,42,51)(H2,39,43,44)/t31-/m0/s1
• InChIKey: HICHCNXKPKPVEU-HKBQPEDESA-N
• XLogP: 2.25
• TPSA: 223.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.89
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide?

The IUPAC name of (2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide (CID 169002266) is (2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)[C@@H](N)Cc5ccc(Cn6cc(CON)nn6)cc5)CC4)cc3)c2n1.

What is the InChIKey of (2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide?

The InChIKey is HICHCNXKPKPVEU-HKBQPEDESA-N. The full InChI is InChI=1S/C37H50N12O4/c1-2-3-18-52-36-43-33(39)32-34(44-36)49(37(51)42-32)22-29-10-8-27(9-11-29)20-47-16-13-25(14-17-47)12-15-41-35(50)31(38)19-26-4-6-28(7-5-26)21-48-23-30(24-53-40)45-46-48/h4-11,23,25,31H,2-3,12-22,24,38,40H2,1H3,(H,41,50)(H,42,51)(H2,39,43,44)/t31-/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide?

(2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide has a molecular weight of 726.89 g/mol, XLogP of 2.25, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide is sourced from PubChem (CID 169002266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).