(2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

C37H62N6O4 — CID 86292529

About (2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide

(2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 86292529) has the molecular formula C37H62N6O4 and a molecular weight of 654.94 g/mol. Its IUPAC name is (2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 86292529
• Molecular Formula: C37H62N6O4
• Molecular Weight: 654.94 g/mol
• Exact Mass: 654.48
• IUPAC Name: (2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](N)C[C@H](C(=O)NCC(C)(C)Cn2cc(C3C=CCC3)nn2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C37H62N6O4/c1-25(2)29(18-27-14-15-34(46-8)35(19-27)47-17-11-16-45-7)20-31(38)32(39)21-30(26(3)4)36(44)40-23-37(5,6)24-43-22-33(41-42-43)28-12-9-10-13-28/h9,12,14-15,19,22,25-26,28-32H,10-11,13,16-18,20-21,23-24,38-39H2,1-8H3,(H,40,44)/t28?,29-,30-,31-,32-/m0/s1
• InChIKey: AZEKIRIITTXIQW-WSWWURNFSA-N
• XLogP: 5.50
• TPSA: 139.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.94
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of (2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 86292529) is (2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for (2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](N)C[C@H](C(=O)NCC(C)(C)Cn2cc(C3C=CCC3)nn2)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is AZEKIRIITTXIQW-WSWWURNFSA-N. The full InChI is InChI=1S/C37H62N6O4/c1-25(2)29(18-27-14-15-34(46-8)35(19-27)47-17-11-16-45-7)20-31(38)32(39)21-30(26(3)4)36(44)40-23-37(5,6)24-43-22-33(41-42-43)28-12-9-10-13-28/h9,12,14-15,19,22,25-26,28-32H,10-11,13,16-18,20-21,23-24,38-39H2,1-8H3,(H,40,44)/t28?,29-,30-,31-,32-/m0/s1.

What are the key properties of (2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

(2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 654.94 g/mol, XLogP of 5.50, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-4,5-diamino-N-[3-(4-cyclopent-2-en-1-yltriazol-1-yl)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 86292529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).