(3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

C30H31F3N4O6S — CID 67392990

IUPAC(3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2cc(OC(F)F)ccc2-c2ccc(N3CCCC3=O)nc2)c(F)s1
InChIInChI=1S/C30H31F3N4O6S/c1-36(28(41)19(14-25(39)40)13-17-8-11-42-12-9-17)30-35-26(27(31)44-30)22-15-20(43-29(32)33)5-6-21(22)18-4-7-23(34-16-18)37-10-2-3-24(37)38/h4-7,15-17,19,29H,2-3,8-14H2,1H3,(H,39,40)/t19-/m1/s1
InChIKeyQQABXRWRSUFXOT-LJQANCHMSA-N
MW632.66 g/mol
LogP5.61
Rot. Bonds11

About (3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

(3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 67392990) has the molecular formula C30H31F3N4O6S and a molecular weight of 632.66 g/mol. Its IUPAC name is (3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID67392990
Molecular FormulaC30H31F3N4O6S
Molecular Weight632.66 g/mol
Exact Mass632.19
IUPAC Name(3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2cc(OC(F)F)ccc2-c2ccc(N3CCCC3=O)nc2)c(F)s1
InChIInChI=1S/C30H31F3N4O6S/c1-36(28(41)19(14-25(39)40)13-17-8-11-42-12-9-17)30-35-26(27(31)44-30)22-15-20(43-29(32)33)5-6-21(22)18-4-7-23(34-16-18)37-10-2-3-24(37)38/h4-7,15-17,19,29H,2-3,8-14H2,1H3,(H,39,40)/t19-/m1/s1
InChIKeyQQABXRWRSUFXOT-LJQANCHMSA-N
XLogP5.61
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.66
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 67392990) is (3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2cc(OC(F)F)ccc2-c2ccc(N3CCCC3=O)nc2)c(F)s1.
What is the InChIKey of (3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is QQABXRWRSUFXOT-LJQANCHMSA-N. The full InChI is InChI=1S/C30H31F3N4O6S/c1-36(28(41)19(14-25(39)40)13-17-8-11-42-12-9-17)30-35-26(27(31)44-30)22-15-20(43-29(32)33)5-6-21(22)18-4-7-23(34-16-18)37-10-2-3-24(37)38/h4-7,15-17,19,29H,2-3,8-14H2,1H3,(H,39,40)/t19-/m1/s1.
What are the key properties of (3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 632.66 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[4-[5-(difluoromethoxy)-2-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]phenyl]-5-fluoro-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67392990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).