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

C46H58Cl3F2N5O6 — CID 87286931

IUPACtert-butyl (3S,4R)-3-[[2-chloro-5-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCc1cc(Cl)c(O[C@@H]2CCN(c3ccc([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4C(=O)N(Cc4cc(CCN(CC(F)F)C(=O)OC(C)(C)C)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1
InChIInChI=1S/C46H58Cl3F2N5O6/c1-28-20-37(48)41(38(49)21-28)60-33-15-18-53(25-33)40-13-9-30(23-52-40)34-16-19-54(43(58)61-45(2,3)4)26-35(34)42(57)56(32-10-11-32)24-31-22-29(8-12-36(31)47)14-17-55(27-39(50)51)44(59)62-46(5,6)7/h8-9,12-13,20-23,32-35,39H,10-11,14-19,24-27H2,1-7H3/t33-,34+,35-/m1/s1
InChIKeyBIBJVSYJHICHQX-GVBYMILNSA-N
MW921.35 g/mol
LogP10.58
Rot. Bonds13

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

tert-butyl (3S,4R)-3-[[2-chloro-5-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 87286931) has the molecular formula C46H58Cl3F2N5O6 and a molecular weight of 921.35 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[2-chloro-5-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[[2-chloro-5-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID87286931
Molecular FormulaC46H58Cl3F2N5O6
Molecular Weight921.35 g/mol
Exact Mass919.34
IUPAC Nametert-butyl (3S,4R)-3-[[2-chloro-5-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCc1cc(Cl)c(O[C@@H]2CCN(c3ccc([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4C(=O)N(Cc4cc(CCN(CC(F)F)C(=O)OC(C)(C)C)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1
InChIInChI=1S/C46H58Cl3F2N5O6/c1-28-20-37(48)41(38(49)21-28)60-33-15-18-53(25-33)40-13-9-30(23-52-40)34-16-19-54(43(58)61-45(2,3)4)26-35(34)42(57)56(32-10-11-32)24-31-22-29(8-12-36(31)47)14-17-55(27-39(50)51)44(59)62-46(5,6)7/h8-9,12-13,20-23,32-35,39H,10-11,14-19,24-27H2,1-7H3/t33-,34+,35-/m1/s1
InChIKeyBIBJVSYJHICHQX-GVBYMILNSA-N
XLogP10.58
TPSA104.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.35
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[2-chloro-5-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[[2-chloro-5-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate (CID 87286931) is tert-butyl (3S,4R)-3-[[2-chloro-5-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[[2-chloro-5-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[[2-chloro-5-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-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(CCN(CC(F)F)C(=O)OC(C)(C)C)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1.
What is the InChIKey of tert-butyl (3S,4R)-3-[[2-chloro-5-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is BIBJVSYJHICHQX-GVBYMILNSA-N. The full InChI is InChI=1S/C46H58Cl3F2N5O6/c1-28-20-37(48)41(38(49)21-28)60-33-15-18-53(25-33)40-13-9-30(23-52-40)34-16-19-54(43(58)61-45(2,3)4)26-35(34)42(57)56(32-10-11-32)24-31-22-29(8-12-36(31)47)14-17-55(27-39(50)51)44(59)62-46(5,6)7/h8-9,12-13,20-23,32-35,39H,10-11,14-19,24-27H2,1-7H3/t33-,34+,35-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-[[2-chloro-5-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-[[2-chloro-5-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 921.35 g/mol, XLogP of 10.58, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[[2-chloro-5-[2-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 87286931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).