[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

C56H72N8O8 — CID 161092376

About [(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (PubChem CID 161092376) has the molecular formula C56H72N8O8 and a molecular weight of 985.24 g/mol. Its IUPAC name is [(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.

Molecular Properties

• Compound Name: [(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
• PubChem CID: 161092376
• Molecular Formula: C56H72N8O8
• Molecular Weight: 985.24 g/mol
• Exact Mass: 984.55
• IUPAC Name: [(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)O[C@H](c1cccc(-c2ccccc2)c1)C(C)(C)C)[C@@H](O)C(=O)Nc1ccn[nH]1.CCCC[C@H](NC(=O)O[C@H](c1cccc(-c2ccccc2)c1)C(C)(C)C)[C@H](O)C(=O)Nc1ccn[nH]1
• InChI: InChI=1S/2C28H36N4O4/c2*1-5-6-15-22(24(33)26(34)31-23-16-17-29-32-23)30-27(35)36-25(28(2,3)4)21-14-10-13-20(18-21)19-11-8-7-9-12-19/h2*7-14,16-18,22,24-25,33H,5-6,15H2,1-4H3,(H,30,35)(H2,29,31,32,34)/t22-,24+,25+;22-,24-,25+/m00/s1
• InChIKey: UHIUOFOBXNQMQE-SWABRHNKSA-N
• XLogP: 10.90
• TPSA: 232.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.24
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?

The IUPAC name of [(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (CID 161092376) is [(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.

What is the SMILES notation for [(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?

The canonical SMILES for [(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](c1cccc(-c2ccccc2)c1)C(C)(C)C)[C@@H](O)C(=O)Nc1ccn[nH]1.CCCC[C@H](NC(=O)O[C@H](c1cccc(-c2ccccc2)c1)C(C)(C)C)[C@H](O)C(=O)Nc1ccn[nH]1.

What is the InChIKey of [(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?

The InChIKey is UHIUOFOBXNQMQE-SWABRHNKSA-N. The full InChI is InChI=1S/2C28H36N4O4/c2*1-5-6-15-22(24(33)26(34)31-23-16-17-29-32-23)30-27(35)36-25(28(2,3)4)21-14-10-13-20(18-21)19-11-8-7-9-12-19/h2*7-14,16-18,22,24-25,33H,5-6,15H2,1-4H3,(H,30,35)(H2,29,31,32,34)/t22-,24+,25+;22-,24-,25+/m00/s1.

What are the key properties of [(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?

[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate has a molecular weight of 985.24 g/mol, XLogP of 10.90, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2R,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate;[(1S)-2,2-dimethyl-1-(3-phenylphenyl)propyl] N-[(2S,3S)-2-hydroxy-1-oxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 161092376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).