benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C34H33N5O6 — CID 132941118

About benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 132941118) has the molecular formula C34H33N5O6 and a molecular weight of 607.67 g/mol. Its IUPAC name is benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
• PubChem CID: 132941118
• Molecular Formula: C34H33N5O6
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.24
• IUPAC Name: benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
• SMILES: C[C@@H](C(NC(=O)OCc1ccccc1)n1cc2ccccc2n1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C34H33N5O6/c1-25(31(38-21-29-19-11-12-20-30(29)36-38)35-32(40)43-22-26-13-5-2-6-14-26)39(34(42)45-24-28-17-9-4-10-18-28)37-33(41)44-23-27-15-7-3-8-16-27/h2-21,25,31H,22-24H2,1H3,(H,35,40)(H,37,41)/t25-,31?/m0/s1
• InChIKey: CHSHHPOPJYQDFV-ZGAORZAOSA-N
• XLogP: 6.33
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

The IUPAC name of benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 132941118) is benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

The canonical SMILES for benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is C[C@@H](C(NC(=O)OCc1ccccc1)n1cc2ccccc2n1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

The InChIKey is CHSHHPOPJYQDFV-ZGAORZAOSA-N. The full InChI is InChI=1S/C34H33N5O6/c1-25(31(38-21-29-19-11-12-20-30(29)36-38)35-32(40)43-22-26-13-5-2-6-14-26)39(34(42)45-24-28-17-9-4-10-18-28)37-33(41)44-23-27-15-7-3-8-16-27/h2-21,25,31H,22-24H2,1H3,(H,35,40)(H,37,41)/t25-,31?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?

benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 607.67 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-indazol-2-yl-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 132941118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).