tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate

C45H56Cl3F2N5O6 — CID 142760511

About tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 142760511) has the molecular formula C45H56Cl3F2N5O6 and a molecular weight of 907.33 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 142760511
• Molecular Formula: C45H56Cl3F2N5O6
• Molecular Weight: 907.33 g/mol
• Exact Mass: 905.33
• IUPAC Name: tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate
• SMILES: Cc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4C(=O)N(Cc4cc(CN(CC(F)F)C(=O)OC(C)(C)C)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1
• InChI: InChI=1S/C45H56Cl3F2N5O6/c1-27-18-36(47)40(37(48)19-27)59-32-14-16-52(24-32)39-13-9-29(21-51-39)33-15-17-53(42(57)60-44(2,3)4)25-34(33)41(56)55(31-10-11-31)23-30-20-28(8-12-35(30)46)22-54(26-38(49)50)43(58)61-45(5,6)7/h8-9,12-13,18-21,31-34,38H,10-11,14-17,22-26H2,1-7H3/t32-,33+,34-/m0/s1
• InChIKey: YUOYJDPSSHGUOK-GMTSZFNJSA-N
• XLogP: 10.54
• TPSA: 104.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.33
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate (CID 142760511) is tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate is Cc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4C(=O)N(Cc4cc(CN(CC(F)F)C(=O)OC(C)(C)C)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1.

What is the InChIKey of tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?

The InChIKey is YUOYJDPSSHGUOK-GMTSZFNJSA-N. The full InChI is InChI=1S/C45H56Cl3F2N5O6/c1-27-18-36(47)40(37(48)19-27)59-32-14-16-52(24-32)39-13-9-29(21-51-39)33-15-17-53(42(57)60-44(2,3)4)25-34(33)41(56)55(31-10-11-31)23-30-20-28(8-12-35(30)46)22-54(26-38(49)50)43(58)61-45(5,6)7/h8-9,12-13,18-21,31-34,38H,10-11,14-17,22-26H2,1-7H3/t32-,33+,34-/m0/s1.

What are the key properties of tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?

tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 907.33 g/mol, XLogP of 10.54, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[[2-chloro-5-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 142760511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).