[(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

C32H39F2N6O6S+ — CID 172789070

IUPAC[(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)Nc1c(C(=O)Nc2cnc3c(c2N2CCC[C@H](NC(=O)O)C2)CCO3)nc(-c2c(F)cccc2F)[s+]1C(C)(C)C
InChIInChI=1S/C32H38F2N6O6S/c1-31(2,3)46-30(44)39-28-23(38-27(47(28)32(4,5)6)22-19(33)10-7-11-20(22)34)25(41)37-21-15-35-26-18(12-14-45-26)24(21)40-13-8-9-17(16-40)36-29(42)43/h7,10-11,15,17,36H,8-9,12-14,16H2,1-6H3,(H2-,37,39,41,42,43,44)/p+1/t17-,47?/m0/s1
InChIKeyPHQNGHOBEPRSCH-QPANYKAPSA-O
MW673.76 g/mol
LogP6.70
Rot. Bonds6

About [(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

[(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 172789070) has the molecular formula C32H39F2N6O6S+ and a molecular weight of 673.76 g/mol. Its IUPAC name is [(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
PubChem CID172789070
Molecular FormulaC32H39F2N6O6S+
Molecular Weight673.76 g/mol
Exact Mass673.26
IUPAC Name[(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)Nc1c(C(=O)Nc2cnc3c(c2N2CCC[C@H](NC(=O)O)C2)CCO3)nc(-c2c(F)cccc2F)[s+]1C(C)(C)C
InChIInChI=1S/C32H38F2N6O6S/c1-31(2,3)46-30(44)39-28-23(38-27(47(28)32(4,5)6)22-19(33)10-7-11-20(22)34)25(41)37-21-15-35-26-18(12-14-45-26)24(21)40-13-8-9-17(16-40)36-29(42)43/h7,10-11,15,17,36H,8-9,12-14,16H2,1-6H3,(H2-,37,39,41,42,43,44)/p+1/t17-,47?/m0/s1
InChIKeyPHQNGHOBEPRSCH-QPANYKAPSA-O
XLogP6.70
TPSA155.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.76
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 123470899
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86726701
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86726652
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 123432253
tert-butyl N-[(3S)-1-[3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]quinolin-4-yl]piperidin-3-yl]carbamate
CID 86726654
[(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid
CID 90279324
2-[3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]acetic acid
CID 172764276
5-amino-N-[4-[(4S,5S)-3-amino-4-hydroxy-4,5-dimethylpiperidin-1-yl]-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 144671485
tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 144671579
tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[5-[[6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 86726808
tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 86726672
5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-1-methyl-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]indazole-7-carboxylic acid
CID 139413847

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (CID 172789070) is [(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is CC(C)(C)OC(=O)Nc1c(C(=O)Nc2cnc3c(c2N2CCC[C@H](NC(=O)O)C2)CCO3)nc(-c2c(F)cccc2F)[s+]1C(C)(C)C.
What is the InChIKey of [(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is PHQNGHOBEPRSCH-QPANYKAPSA-O. The full InChI is InChI=1S/C32H38F2N6O6S/c1-31(2,3)46-30(44)39-28-23(38-27(47(28)32(4,5)6)22-19(33)10-7-11-20(22)34)25(41)37-21-15-35-26-18(12-14-45-26)24(21)40-13-8-9-17(16-40)36-29(42)43/h7,10-11,15,17,36H,8-9,12-14,16H2,1-6H3,(H2-,37,39,41,42,43,44)/p+1/t17-,47?/m0/s1.
What are the key properties of [(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
[(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 673.76 g/mol, XLogP of 6.70, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[5-[[1-tert-butyl-2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-1-ium-4-carbonyl]amino]-2,3-dihydrofuro[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 172789070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).