trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride

C43H49ClN4O10S4 — CID 159089140

IUPACtrans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@@H]3c3ccccc3)s2)CC1.Cl.O=C(O)[C@]1(NS(=O)(=O)c2ccc(C3=CCNCC3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C24H28N2O6S2.C19H20N2O4S2.ClH/c1-23(2,3)32-22(29)26-13-11-17(12-14-26)19-9-10-20(33-19)34(30,31)25-24(21(27)28)15-18(24)16-7-5-4-6-8-16;22-18(23)19(12-15(19)13-4-2-1-3-5-13)21-27(24,25)17-7-6-16(26-17)14-8-10-20-11-9-14;/h4-11,18,25H,12-15H2,1-3H3,(H,27,28);1-8,15,20-21H,9-12H2,(H,22,23);1H/t18-,24+;15-,19+;/m11./s1
InChIKeyFQFGYMWVFUZZBI-JITHMLNQSA-N
MW945.60 g/mol
LogP6.90
Rot. Bonds12

About trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride

trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 159089140) has the molecular formula C43H49ClN4O10S4 and a molecular weight of 945.60 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride
PubChem CID159089140
Molecular FormulaC43H49ClN4O10S4
Molecular Weight945.60 g/mol
Exact Mass944.20
IUPAC Nametrans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@@H]3c3ccccc3)s2)CC1.Cl.O=C(O)[C@]1(NS(=O)(=O)c2ccc(C3=CCNCC3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C24H28N2O6S2.C19H20N2O4S2.ClH/c1-23(2,3)32-22(29)26-13-11-17(12-14-26)19-9-10-20(33-19)34(30,31)25-24(21(27)28)15-18(24)16-7-5-4-6-8-16;22-18(23)19(12-15(19)13-4-2-1-3-5-13)21-27(24,25)17-7-6-16(26-17)14-8-10-20-11-9-14;/h4-11,18,25H,12-15H2,1-3H3,(H,27,28);1-8,15,20-21H,9-12H2,(H,22,23);1H/t18-,24+;15-,19+;/m11./s1
InChIKeyFQFGYMWVFUZZBI-JITHMLNQSA-N
XLogP6.90
TPSA208.51 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.60
LogP ≤ 56.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid
CID 87530646
CID 143065392
CID 143065392
5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide
CID 67525414
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86721155
tert-butyl 4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 69360335
cis-(1S,2S)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692496
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
trans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 67524102
tert-butyl 4-[5-[(2-methylpiperidin-4-ylidene)carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156621209
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166819700

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride (CID 159089140) is trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)N1CC=C(c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)C[C@@H]3c3ccccc3)s2)CC1.Cl.O=C(O)[C@]1(NS(=O)(=O)c2ccc(C3=CCNCC3)s2)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is FQFGYMWVFUZZBI-JITHMLNQSA-N. The full InChI is InChI=1S/C24H28N2O6S2.C19H20N2O4S2.ClH/c1-23(2,3)32-22(29)26-13-11-17(12-14-26)19-9-10-20(33-19)34(30,31)25-24(21(27)28)15-18(24)16-7-5-4-6-8-16;22-18(23)19(12-15(19)13-4-2-1-3-5-13)21-27(24,25)17-7-6-16(26-17)14-8-10-20-11-9-14;/h4-11,18,25H,12-15H2,1-3H3,(H,27,28);1-8,15,20-21H,9-12H2,(H,22,23);1H/t18-,24+;15-,19+;/m11./s1.
What are the key properties of trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride?
trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 945.60 g/mol, XLogP of 6.90, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid;trans-(1S,2R)-2-phenyl-1-[[5-(1,2,3,6-tetrahydropyridin-4-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 159089140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).