benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate

C31H37ClN4O6 — CID 132530004

About benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate

benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate (PubChem CID 132530004) has the molecular formula C31H37ClN4O6 and a molecular weight of 597.11 g/mol. Its IUPAC name is benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate
• PubChem CID: 132530004
• Molecular Formula: C31H37ClN4O6
• Molecular Weight: 597.11 g/mol
• Exact Mass: 596.24
• IUPAC Name: benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate
• SMILES: CC(C)[C@@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N2C=C(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@H](c3ccc(Cl)cc3)N12
• InChI: InChI=1S/C31H37ClN4O6/c1-18(2)25-24(34-29(39)41-17-20-10-8-7-9-11-20)28(38)35-16-23(26(36(25)35)21-12-14-22(32)15-13-21)27(37)19(3)33-30(40)42-31(4,5)6/h7-16,18-19,24-26H,17H2,1-6H3,(H,33,40)(H,34,39)/t19-,24+,25+,26-/m0/s1
• InChIKey: GJDULDWWAOARKB-PGTVGAIHSA-N
• XLogP: 5.14
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.11
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate?

The IUPAC name of benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate (CID 132530004) is benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate?

The canonical SMILES for benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate is CC(C)[C@@H]1[C@@H](NC(=O)OCc2ccccc2)C(=O)N2C=C(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@H](c3ccc(Cl)cc3)N12.

What is the InChIKey of benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate?

The InChIKey is GJDULDWWAOARKB-PGTVGAIHSA-N. The full InChI is InChI=1S/C31H37ClN4O6/c1-18(2)25-24(34-29(39)41-17-20-10-8-7-9-11-20)28(38)35-16-23(26(36(25)35)21-12-14-22(32)15-13-21)27(37)19(3)33-30(40)42-31(4,5)6/h7-16,18-19,24-26H,17H2,1-6H3,(H,33,40)(H,34,39)/t19-,24+,25+,26-/m0/s1.

What are the key properties of benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate?

benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate has a molecular weight of 597.11 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate is sourced from PubChem (CID 132530004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).