methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C29H34ClF2N3O6 — CID 167455735

About methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 167455735) has the molecular formula C29H34ClF2N3O6 and a molecular weight of 594.06 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• PubChem CID: 167455735
• Molecular Formula: C29H34ClF2N3O6
• Molecular Weight: 594.06 g/mol
• Exact Mass: 593.21
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• SMILES: COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C(C)C)C(F)(F)c1cccc(Cl)c1
• InChI: InChI=1S/C29H34ClF2N3O6/c1-17(2)24(29(31,32)20-10-7-11-21(30)16-20)41-28(39)35-22(14-18-8-5-4-6-9-18)26(37)34-23(27(38)40-3)15-19-12-13-33-25(19)36/h4-11,16-17,19,22-24H,12-15H2,1-3H3,(H,33,36)(H,34,37)(H,35,39)/t19-,22-,23-,24?/m0/s1
• InChIKey: LQJMBGAMMICTBK-RSBYDSIWSA-N
• XLogP: 3.98
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.06
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 167455735) is methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C(C)C)C(F)(F)c1cccc(Cl)c1.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The InChIKey is LQJMBGAMMICTBK-RSBYDSIWSA-N. The full InChI is InChI=1S/C29H34ClF2N3O6/c1-17(2)24(29(31,32)20-10-7-11-21(30)16-20)41-28(39)35-22(14-18-8-5-4-6-9-18)26(37)34-23(27(38)40-3)15-19-12-13-33-25(19)36/h4-11,16-17,19,22-24H,12-15H2,1-3H3,(H,33,36)(H,34,37)(H,35,39)/t19-,22-,23-,24?/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 594.06 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 167455735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).