tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate

C32H36F3N5O6 — CID 67208180

IUPACtert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate
SMILESC[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)N(C)C)cc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O
InChIInChI=1S/C32H36F3N5O6/c1-16-32(5,44)25(39-30(43)46-31(2,3)4)14-24(45-16)18-10-11-36-15-23(18)38-28(41)22-9-8-19(33)27(37-22)26-20(34)12-17(13-21(26)35)29(42)40(6)7/h8-13,15-16,24-25,44H,14H2,1-7H3,(H,38,41)(H,39,43)/t16-,24-,25-,32-/m1/s1
InChIKeyUPHGJVUWCRGOKV-KDYMROGCSA-N
MW643.66 g/mol
LogP5.01
Rot. Bonds6

About tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate

tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate (PubChem CID 67208180) has the molecular formula C32H36F3N5O6 and a molecular weight of 643.66 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate
PubChem CID67208180
Molecular FormulaC32H36F3N5O6
Molecular Weight643.66 g/mol
Exact Mass643.26
IUPAC Nametert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate
SMILESC[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)N(C)C)cc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O
InChIInChI=1S/C32H36F3N5O6/c1-16-32(5,44)25(39-30(43)46-31(2,3)4)14-24(45-16)18-10-11-36-15-23(18)38-28(41)22-9-8-19(33)27(37-22)26-20(34)12-17(13-21(26)35)29(42)40(6)7/h8-13,15-16,24-25,44H,14H2,1-7H3,(H,38,41)(H,39,43)/t16-,24-,25-,32-/m1/s1
InChIKeyUPHGJVUWCRGOKV-KDYMROGCSA-N
XLogP5.01
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.66
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate (CID 67208180) is tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate is C[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)N(C)C)cc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O.
What is the InChIKey of tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate?
The InChIKey is UPHGJVUWCRGOKV-KDYMROGCSA-N. The full InChI is InChI=1S/C32H36F3N5O6/c1-16-32(5,44)25(39-30(43)46-31(2,3)4)14-24(45-16)18-10-11-36-15-23(18)38-28(41)22-9-8-19(33)27(37-22)26-20(34)12-17(13-21(26)35)29(42)40(6)7/h8-13,15-16,24-25,44H,14H2,1-7H3,(H,38,41)(H,39,43)/t16-,24-,25-,32-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate?
tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate has a molecular weight of 643.66 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,4R,6R)-6-[3-[[6-[4-(dimethylcarbamoyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamate is sourced from PubChem (CID 67208180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).