tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate

C29H38Cl2F2N6O5 — CID 169253335

IUPACtert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H](Nc1nc(N2CC[C@H](NC(=O)[C@H]3CC[C@H](C)N3C(=O)OC(C)(C)C)[C@@H](O)C2)ncc1OC(F)F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H38Cl2F2N6O5/c1-15-6-9-21(39(15)28(42)44-29(3,4)5)25(41)36-20-10-11-38(14-22(20)40)27-34-13-23(43-26(32)33)24(37-27)35-16(2)18-8-7-17(30)12-19(18)31/h7-8,12-13,15-16,20-22,26,40H,6,9-11,14H2,1-5H3,(H,36,41)(H,34,35,37)/t15-,16+,20-,21+,22-/m0/s1
InChIKeyYZATZIBBTIUMAB-ZEIJQVPMSA-N
MW659.56 g/mol
LogP5.40
Rot. Bonds8

About tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 169253335) has the molecular formula C29H38Cl2F2N6O5 and a molecular weight of 659.56 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID169253335
Molecular FormulaC29H38Cl2F2N6O5
Molecular Weight659.56 g/mol
Exact Mass658.22
IUPAC Nametert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H](Nc1nc(N2CC[C@H](NC(=O)[C@H]3CC[C@H](C)N3C(=O)OC(C)(C)C)[C@@H](O)C2)ncc1OC(F)F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H38Cl2F2N6O5/c1-15-6-9-21(39(15)28(42)44-29(3,4)5)25(41)36-20-10-11-38(14-22(20)40)27-34-13-23(43-26(32)33)24(37-27)35-16(2)18-8-7-17(30)12-19(18)31/h7-8,12-13,15-16,20-22,26,40H,6,9-11,14H2,1-5H3,(H,36,41)(H,34,35,37)/t15-,16+,20-,21+,22-/m0/s1
InChIKeyYZATZIBBTIUMAB-ZEIJQVPMSA-N
XLogP5.40
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.56
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate (CID 169253335) is tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate is C[C@@H](Nc1nc(N2CC[C@H](NC(=O)[C@H]3CC[C@H](C)N3C(=O)OC(C)(C)C)[C@@H](O)C2)ncc1OC(F)F)c1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is YZATZIBBTIUMAB-ZEIJQVPMSA-N. The full InChI is InChI=1S/C29H38Cl2F2N6O5/c1-15-6-9-21(39(15)28(42)44-29(3,4)5)25(41)36-20-10-11-38(14-22(20)40)27-34-13-23(43-26(32)33)24(37-27)35-16(2)18-8-7-17(30)12-19(18)31/h7-8,12-13,15-16,20-22,26,40H,6,9-11,14H2,1-5H3,(H,36,41)(H,34,35,37)/t15-,16+,20-,21+,22-/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 659.56 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[[(3S,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-(difluoromethoxy)pyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 169253335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).