(2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide

C111H119ClF6N8O19S4 — CID 161471657

IUPAC(2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide
SMILESCOc1cc(Cc2csc(CCNC(=O)[C@H](O)[C@@H](O)C(=O)N3CCCC3c3ccc(F)cc3)c2)cc(OC)c1.COc1cccc(Cc2csc(CCNC(=O)[C@H](O)[C@@H](O)C(=O)N3CCCC3c3ccc(F)cc3)c2)c1.O=C(NCCc1cc(Cc2c(F)cccc2F)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1.O=C(NCCc1cc(Cc2cccc(Cl)c2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C29H33FN2O6S.C28H31FN2O5S.C27H28ClFN2O4S.C27H27F3N2O4S/c1-37-22-13-18(14-23(16-22)38-2)12-19-15-24(39-17-19)9-10-31-28(35)26(33)27(34)29(36)32-11-3-4-25(32)20-5-7-21(30)8-6-20;1-36-22-5-2-4-18(15-22)14-19-16-23(37-17-19)11-12-30-27(34)25(32)26(33)28(35)31-13-3-6-24(31)20-7-9-21(29)10-8-20;28-20-4-1-3-17(14-20)13-18-15-22(36-16-18)10-11-30-26(34)24(32)25(33)27(35)31-12-2-5-23(31)19-6-8-21(29)9-7-19;28-18-8-6-17(7-9-18)23-5-2-12-32(23)27(36)25(34)24(33)26(35)31-11-10-19-13-16(15-37-19)14-20-21(29)3-1-4-22(20)30/h5-8,13-17,25-27,33-34H,3-4,9-12H2,1-2H3,(H,31,35);2,4-5,7-10,15-17,24-26,32-33H,3,6,11-14H2,1H3,(H,30,34);1,3-4,6-9,14-16,23-25,32-33H,2,5,10-13H2,(H,30,34);1,3-4,6-9,13,15,23-25,33-34H,2,5,10-12,14H2,(H,31,35)/t25?,26-,27-;24?,25-,26-;2*23?,24-,25-/m1111/s1
InChIKeyWDDZDYCSCFOAJF-OECOBQEKSA-N
MW2146.92 g/mol
LogP13.85
Rot. Bonds39

About (2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide

(2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide (PubChem CID 161471657) has the molecular formula C111H119ClF6N8O19S4 and a molecular weight of 2146.92 g/mol. Its IUPAC name is (2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide
PubChem CID161471657
Molecular FormulaC111H119ClF6N8O19S4
Molecular Weight2146.92 g/mol
Exact Mass2144.71
IUPAC Name(2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide
SMILESCOc1cc(Cc2csc(CCNC(=O)[C@H](O)[C@@H](O)C(=O)N3CCCC3c3ccc(F)cc3)c2)cc(OC)c1.COc1cccc(Cc2csc(CCNC(=O)[C@H](O)[C@@H](O)C(=O)N3CCCC3c3ccc(F)cc3)c2)c1.O=C(NCCc1cc(Cc2c(F)cccc2F)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1.O=C(NCCc1cc(Cc2cccc(Cl)c2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C29H33FN2O6S.C28H31FN2O5S.C27H28ClFN2O4S.C27H27F3N2O4S/c1-37-22-13-18(14-23(16-22)38-2)12-19-15-24(39-17-19)9-10-31-28(35)26(33)27(34)29(36)32-11-3-4-25(32)20-5-7-21(30)8-6-20;1-36-22-5-2-4-18(15-22)14-19-16-23(37-17-19)11-12-30-27(34)25(32)26(33)28(35)31-13-3-6-24(31)20-7-9-21(29)10-8-20;28-20-4-1-3-17(14-20)13-18-15-22(36-16-18)10-11-30-26(34)24(32)25(33)27(35)31-12-2-5-23(31)19-6-8-21(29)9-7-19;28-18-8-6-17(7-9-18)23-5-2-12-32(23)27(36)25(34)24(33)26(35)31-11-10-19-13-16(15-37-19)14-20-21(29)3-1-4-22(20)30/h5-8,13-17,25-27,33-34H,3-4,9-12H2,1-2H3,(H,31,35);2,4-5,7-10,15-17,24-26,32-33H,3,6,11-14H2,1H3,(H,30,34);1,3-4,6-9,14-16,23-25,32-33H,2,5,10-13H2,(H,30,34);1,3-4,6-9,13,15,23-25,33-34H,2,5,10-12,14H2,(H,31,35)/t25?,26-,27-;24?,25-,26-;2*23?,24-,25-/m1111/s1
InChIKeyWDDZDYCSCFOAJF-OECOBQEKSA-N
XLogP13.85
TPSA387.17 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms149
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002146.92
LogP ≤ 513.85
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Analyze (2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide?
The IUPAC name of (2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide (CID 161471657) is (2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide?
The canonical SMILES for (2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide is COc1cc(Cc2csc(CCNC(=O)[C@H](O)[C@@H](O)C(=O)N3CCCC3c3ccc(F)cc3)c2)cc(OC)c1.COc1cccc(Cc2csc(CCNC(=O)[C@H](O)[C@@H](O)C(=O)N3CCCC3c3ccc(F)cc3)c2)c1.O=C(NCCc1cc(Cc2c(F)cccc2F)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1.O=C(NCCc1cc(Cc2cccc(Cl)c2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1.
What is the InChIKey of (2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide?
The InChIKey is WDDZDYCSCFOAJF-OECOBQEKSA-N. The full InChI is InChI=1S/C29H33FN2O6S.C28H31FN2O5S.C27H28ClFN2O4S.C27H27F3N2O4S/c1-37-22-13-18(14-23(16-22)38-2)12-19-15-24(39-17-19)9-10-31-28(35)26(33)27(34)29(36)32-11-3-4-25(32)20-5-7-21(30)8-6-20;1-36-22-5-2-4-18(15-22)14-19-16-23(37-17-19)11-12-30-27(34)25(32)26(33)28(35)31-13-3-6-24(31)20-7-9-21(29)10-8-20;28-20-4-1-3-17(14-20)13-18-15-22(36-16-18)10-11-30-26(34)24(32)25(33)27(35)31-12-2-5-23(31)19-6-8-21(29)9-7-19;28-18-8-6-17(7-9-18)23-5-2-12-32(23)27(36)25(34)24(33)26(35)31-11-10-19-13-16(15-37-19)14-20-21(29)3-1-4-22(20)30/h5-8,13-17,25-27,33-34H,3-4,9-12H2,1-2H3,(H,31,35);2,4-5,7-10,15-17,24-26,32-33H,3,6,11-14H2,1H3,(H,30,34);1,3-4,6-9,14-16,23-25,32-33H,2,5,10-13H2,(H,30,34);1,3-4,6-9,13,15,23-25,33-34H,2,5,10-12,14H2,(H,31,35)/t25?,26-,27-;24?,25-,26-;2*23?,24-,25-/m1111/s1.
What are the key properties of (2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide?
(2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide has a molecular weight of 2146.92 g/mol, XLogP of 13.85, 39 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide is sourced from PubChem (CID 161471657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).