[(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate

C30H40ClN3O5 — CID 167455558

About [(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate

[(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 167455558) has the molecular formula C30H40ClN3O5 and a molecular weight of 558.12 g/mol. Its IUPAC name is [(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 167455558
• Molecular Formula: C30H40ClN3O5
• Molecular Weight: 558.12 g/mol
• Exact Mass: 557.27
• IUPAC Name: [(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)O[C@@H](c1ccccc1)C(C)(C)c1cccc(Cl)c1)C(=O)N[C@H](CO)C[C@H]1CCNC1=O
• InChI: InChI=1S/C30H40ClN3O5/c1-4-5-14-25(28(37)33-24(19-35)17-21-15-16-32-27(21)36)34-29(38)39-26(20-10-7-6-8-11-20)30(2,3)22-12-9-13-23(31)18-22/h6-13,18,21,24-26,35H,4-5,14-17,19H2,1-3H3,(H,32,36)(H,33,37)(H,34,38)/t21-,24+,25+,26+/m1/s1
• InChIKey: ZQERGHUFFSUVIB-NDEVUPSOSA-N
• XLogP: 4.65
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.12
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of [(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate (CID 167455558) is [(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for [(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for [(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate is CCCC[C@H](NC(=O)O[C@@H](c1ccccc1)C(C)(C)c1cccc(Cl)c1)C(=O)N[C@H](CO)C[C@H]1CCNC1=O.

What is the InChIKey of [(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

The InChIKey is ZQERGHUFFSUVIB-NDEVUPSOSA-N. The full InChI is InChI=1S/C30H40ClN3O5/c1-4-5-14-25(28(37)33-24(19-35)17-21-15-16-32-27(21)36)34-29(38)39-26(20-10-7-6-8-11-20)30(2,3)22-12-9-13-23(31)18-22/h6-13,18,21,24-26,35H,4-5,14-17,19H2,1-3H3,(H,32,36)(H,33,37)(H,34,38)/t21-,24+,25+,26+/m1/s1.

What are the key properties of [(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate?

[(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 558.12 g/mol, XLogP of 4.65, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 167455558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).