[(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate

C46H58N8O12 — CID 176998265

About [(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate

[(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate (PubChem CID 176998265) has the molecular formula C46H58N8O12 and a molecular weight of 915.01 g/mol. Its IUPAC name is [(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate
• PubChem CID: 176998265
• Molecular Formula: C46H58N8O12
• Molecular Weight: 915.01 g/mol
• Exact Mass: 914.42
• IUPAC Name: [(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate
• SMILES: COc1c(C)ccc(OCC(=O)Nc2cc([C@H]3CCC(OC(=O)N(Cc4cc(OCC(=O)Nc5cc([C@H]6CC[C@@H](OC(=O)NC(C)C)C6)[nH]n5)c(C=O)c(O)c4C)C(C)C)C3)[nH]n2)c1C=O
• InChI: InChI=1S/C46H58N8O12/c1-24(2)47-45(60)65-31-11-9-28(14-31)35-17-40(53-50-35)49-42(58)23-64-38-16-30(27(6)43(59)33(38)20-55)19-54(25(3)4)46(61)66-32-12-10-29(15-32)36-18-39(52-51-36)48-41(57)22-63-37-13-8-26(5)44(62-7)34(37)21-56/h8,13,16-18,20-21,24-25,28-29,31-32,59H,9-12,14-15,19,22-23H2,1-7H3,(H,47,60)(H2,48,51,52,57)(H2,49,50,53,58)/t28-,29-,31+,32?/m0/s1
• InChIKey: IYCJSDXOYSNJBL-ZTWYTBDWSA-N
• XLogP: 6.58
• TPSA: 265.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	915.01
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate?

The IUPAC name of [(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate (CID 176998265) is [(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate.

What is the SMILES notation for [(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate?

The canonical SMILES for [(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate is COc1c(C)ccc(OCC(=O)Nc2cc([C@H]3CCC(OC(=O)N(Cc4cc(OCC(=O)Nc5cc([C@H]6CC[C@@H](OC(=O)NC(C)C)C6)[nH]n5)c(C=O)c(O)c4C)C(C)C)C3)[nH]n2)c1C=O.

What is the InChIKey of [(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate?

The InChIKey is IYCJSDXOYSNJBL-ZTWYTBDWSA-N. The full InChI is InChI=1S/C46H58N8O12/c1-24(2)47-45(60)65-31-11-9-28(14-31)35-17-40(53-50-35)49-42(58)23-64-38-16-30(27(6)43(59)33(38)20-55)19-54(25(3)4)46(61)66-32-12-10-29(15-32)36-18-39(52-51-36)48-41(57)22-63-37-13-8-26(5)44(62-7)34(37)21-56/h8,13,16-18,20-21,24-25,28-29,31-32,59H,9-12,14-15,19,22-23H2,1-7H3,(H,47,60)(H2,48,51,52,57)(H2,49,50,53,58)/t28-,29-,31+,32?/m0/s1.

What are the key properties of [(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate?

[(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 915.01 g/mol, XLogP of 6.58, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[3-[[2-(2-formyl-3-methoxy-4-methylphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[[4-formyl-3-hydroxy-2-methyl-5-[2-oxo-2-[[5-[(1S,3R)-3-(propan-2-ylcarbamoyloxy)cyclopentyl]-1H-pyrazol-3-yl]amino]ethoxy]phenyl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 176998265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).