5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

C70H76Cl6N12O12S3 — CID 161464914

IUPAC5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1CNC(=O)c1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)cn1.C=CCOC(=O)N1C[C@@H](SC(=O)OC(C)(C)C)C[C@H]1CNC(=O)c1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)cn1.O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)NC[C@@H]2C[C@H](S)CN2)nc1
InChIInChI=1S/C28H32Cl2N4O6S.C23H24Cl2N4O4S.C19H20Cl2N4O2S/c1-5-10-39-26(37)34-16-20(41-27(38)40-28(2,3)4)12-19(34)15-33-25(36)23-9-7-18(14-31-23)24(35)32-13-17-6-8-21(29)22(30)11-17;1-2-7-33-23(32)29-13-17(34)9-16(29)12-28-22(31)20-6-4-15(11-26-20)21(30)27-10-14-3-5-18(24)19(25)8-14;20-15-3-1-11(5-16(15)21)7-24-18(26)12-2-4-17(23-8-12)19(27)25-9-13-6-14(28)10-22-13/h5-9,11,14,19-20H,1,10,12-13,15-16H2,2-4H3,(H,32,35)(H,33,36);2-6,8,11,16-17,34H,1,7,9-10,12-13H2,(H,27,30)(H,28,31);1-5,8,13-14,22,28H,6-7,9-10H2,(H,24,26)(H,25,27)/t19-,20-;16-,17-;13-,14-/m000/s1
InChIKeyWCHIYNQAQTZDMH-JZPNZIKQSA-N
MW1586.37 g/mol
LogP11.93
Rot. Bonds23

About 5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 161464914) has the molecular formula C70H76Cl6N12O12S3 and a molecular weight of 1586.37 g/mol. Its IUPAC name is 5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID161464914
Molecular FormulaC70H76Cl6N12O12S3
Molecular Weight1586.37 g/mol
Exact Mass1582.30
IUPAC Name5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](S)C[C@H]1CNC(=O)c1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)cn1.C=CCOC(=O)N1C[C@@H](SC(=O)OC(C)(C)C)C[C@H]1CNC(=O)c1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)cn1.O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)NC[C@@H]2C[C@H](S)CN2)nc1
InChIInChI=1S/C28H32Cl2N4O6S.C23H24Cl2N4O4S.C19H20Cl2N4O2S/c1-5-10-39-26(37)34-16-20(41-27(38)40-28(2,3)4)12-19(34)15-33-25(36)23-9-7-18(14-31-23)24(35)32-13-17-6-8-21(29)22(30)11-17;1-2-7-33-23(32)29-13-17(34)9-16(29)12-28-22(31)20-6-4-15(11-26-20)21(30)27-10-14-3-5-18(24)19(25)8-14;20-15-3-1-11(5-16(15)21)7-24-18(26)12-2-4-17(23-8-12)19(27)25-9-13-6-14(28)10-22-13/h5-9,11,14,19-20H,1,10,12-13,15-16H2,2-4H3,(H,32,35)(H,33,36);2-6,8,11,16-17,34H,1,7,9-10,12-13H2,(H,27,30)(H,28,31);1-5,8,13-14,22,28H,6-7,9-10H2,(H,24,26)(H,25,27)/t19-,20-;16-,17-;13-,14-/m000/s1
InChIKeyWCHIYNQAQTZDMH-JZPNZIKQSA-N
XLogP11.93
TPSA310.68 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001586.37
LogP ≤ 511.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

prop-2-enyl 2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 22986139
dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
CID 59955290
(4-nitrophenyl)methyl 2-[[[4,5-bis(prop-2-enoxy)pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 19386794
prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 59048576
prop-2-enyl (2S,4S)-2-[[4-benzyl-3-[[(2S)-4-methylsulfanyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyl]anilino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 59048550
prop-2-enyl (2S,4S)-2-[[3-methylbutanoyl(naphthalen-1-ylmethyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate
CID 22986065
tert-butyl (3aS,6aR)-2-[6-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 67265860
tert-butyl (2S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 166984085
tert-butyl N-[[2-chloro-6-[(3,4-dichlorophenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 146388370
prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 11717182
5-N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)pyridine-2,5-dicarboxamide
CID 146091681
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CID 4069560

Frequently Asked Questions

What is the IUPAC name of 5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of 5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 161464914) is 5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for 5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for 5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](S)C[C@H]1CNC(=O)c1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)cn1.C=CCOC(=O)N1C[C@@H](SC(=O)OC(C)(C)C)C[C@H]1CNC(=O)c1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)cn1.O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)NC[C@@H]2C[C@H](S)CN2)nc1.
What is the InChIKey of 5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is WCHIYNQAQTZDMH-JZPNZIKQSA-N. The full InChI is InChI=1S/C28H32Cl2N4O6S.C23H24Cl2N4O4S.C19H20Cl2N4O2S/c1-5-10-39-26(37)34-16-20(41-27(38)40-28(2,3)4)12-19(34)15-33-25(36)23-9-7-18(14-31-23)24(35)32-13-17-6-8-21(29)22(30)11-17;1-2-7-33-23(32)29-13-17(34)9-16(29)12-28-22(31)20-6-4-15(11-26-20)21(30)27-10-14-3-5-18(24)19(25)8-14;20-15-3-1-11(5-16(15)21)7-24-18(26)12-2-4-17(23-8-12)19(27)25-9-13-6-14(28)10-22-13/h5-9,11,14,19-20H,1,10,12-13,15-16H2,2-4H3,(H,32,35)(H,33,36);2-6,8,11,16-17,34H,1,7,9-10,12-13H2,(H,27,30)(H,28,31);1-5,8,13-14,22,28H,6-7,9-10H2,(H,24,26)(H,25,27)/t19-,20-;16-,17-;13-,14-/m000/s1.
What are the key properties of 5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 1586.37 g/mol, XLogP of 11.93, 23 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3,4-dichlorophenyl)methyl]-2-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyridine-2,5-dicarboxamide;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylate;prop-2-enyl (2S,4S)-2-[[[5-[(3,4-dichlorophenyl)methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 161464914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).