methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate

C32H46ClN3O6 — CID 156883607

About methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate

methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate (PubChem CID 156883607) has the molecular formula C32H46ClN3O6 and a molecular weight of 604.19 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate
• PubChem CID: 156883607
• Molecular Formula: C32H46ClN3O6
• Molecular Weight: 604.19 g/mol
• Exact Mass: 603.31
• IUPAC Name: methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate
• SMILES: COC(=O)C(CC1CC(C)(C)NC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1CCCC1Cc1cccc(Cl)c1
• InChI: InChI=1S/C32H46ClN3O6/c1-32(2)19-23(28(37)36-32)18-26(30(39)41-3)34-29(38)25(17-20-9-5-4-6-10-20)35-31(40)42-27-14-8-12-22(27)15-21-11-7-13-24(33)16-21/h7,11,13,16,20,22-23,25-27H,4-6,8-10,12,14-15,17-19H2,1-3H3,(H,34,38)(H,35,40)(H,36,37)/t22?,23?,25-,26?,27?/m0/s1
• InChIKey: JPGXQJFLYAHEMW-XQKTTWCISA-N
• XLogP: 5.08
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.19
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate?

The IUPAC name of methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate (CID 156883607) is methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate.

What is the SMILES notation for methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate?

The canonical SMILES for methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate is COC(=O)C(CC1CC(C)(C)NC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1CCCC1Cc1cccc(Cl)c1.

What is the InChIKey of methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate?

The InChIKey is JPGXQJFLYAHEMW-XQKTTWCISA-N. The full InChI is InChI=1S/C32H46ClN3O6/c1-32(2)19-23(28(37)36-32)18-26(30(39)41-3)34-29(38)25(17-20-9-5-4-6-10-20)35-31(40)42-27-14-8-12-22(27)15-21-11-7-13-24(33)16-21/h7,11,13,16,20,22-23,25-27H,4-6,8-10,12,14-15,17-19H2,1-3H3,(H,34,38)(H,35,40)(H,36,37)/t22?,23?,25-,26?,27?/m0/s1.

What are the key properties of methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate?

methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate has a molecular weight of 604.19 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-2-[[2-[(3-chlorophenyl)methyl]cyclopentyl]oxycarbonylamino]-3-cyclohexylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate is sourced from PubChem (CID 156883607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).