tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide

C71H79N9O8S3 — CID 159676891

IUPACtert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESC.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3cccnc3)c2)[C@H](c2cccs2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2cccs2)C1.Nc1cccc(-c2cccnc2)c1.O=C(Nc1cccc(-c2cccnc2)c1)[C@@H]1CNC[C@H]1c1cccs1
InChIInChI=1S/C25H27N3O3S.C20H19N3OS.C14H19NO4S.C11H10N2.CH4/c1-25(2,3)31-24(30)28-15-20(22-10-6-12-32-22)21(16-28)23(29)27-19-9-4-7-17(13-19)18-8-5-11-26-14-18;24-20(18-13-22-12-17(18)19-7-3-9-25-19)23-16-6-1-4-14(10-16)15-5-2-8-21-11-15;1-14(2,3)19-13(18)15-7-9(10(8-15)12(16)17)11-5-4-6-20-11;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10;/h4-14,20-21H,15-16H2,1-3H3,(H,27,29);1-11,17-18,22H,12-13H2,(H,23,24);4-6,9-10H,7-8H2,1-3H3,(H,16,17);1-8H,12H2;1H4/t20-,21-;17-,18-;9-,10-;;/m111../s1
InChIKeyMUSBXCJCPMFDBW-JVWJFFDXSA-N
MW1282.67 g/mol
LogP14.90
Rot. Bonds11

About tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide

tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 159676891) has the molecular formula C71H79N9O8S3 and a molecular weight of 1282.67 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide
PubChem CID159676891
Molecular FormulaC71H79N9O8S3
Molecular Weight1282.67 g/mol
Exact Mass1281.52
IUPAC Nametert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESC.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3cccnc3)c2)[C@H](c2cccs2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2cccs2)C1.Nc1cccc(-c2cccnc2)c1.O=C(Nc1cccc(-c2cccnc2)c1)[C@@H]1CNC[C@H]1c1cccs1
InChIInChI=1S/C25H27N3O3S.C20H19N3OS.C14H19NO4S.C11H10N2.CH4/c1-25(2,3)31-24(30)28-15-20(22-10-6-12-32-22)21(16-28)23(29)27-19-9-4-7-17(13-19)18-8-5-11-26-14-18;24-20(18-13-22-12-17(18)19-7-3-9-25-19)23-16-6-1-4-14(10-16)15-5-2-8-21-11-15;1-14(2,3)19-13(18)15-7-9(10(8-15)12(16)17)11-5-4-6-20-11;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10;/h4-14,20-21H,15-16H2,1-3H3,(H,27,29);1-11,17-18,22H,12-13H2,(H,23,24);4-6,9-10H,7-8H2,1-3H3,(H,16,17);1-8H,12H2;1H4/t20-,21-;17-,18-;9-,10-;;/m111../s1
InChIKeyMUSBXCJCPMFDBW-JVWJFFDXSA-N
XLogP14.90
TPSA231.30 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.67
LogP ≤ 514.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide (CID 159676891) is tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide is C.CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3cccnc3)c2)[C@H](c2cccs2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2cccs2)C1.Nc1cccc(-c2cccnc2)c1.O=C(Nc1cccc(-c2cccnc2)c1)[C@@H]1CNC[C@H]1c1cccs1.
What is the InChIKey of tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide?
The InChIKey is MUSBXCJCPMFDBW-JVWJFFDXSA-N. The full InChI is InChI=1S/C25H27N3O3S.C20H19N3OS.C14H19NO4S.C11H10N2.CH4/c1-25(2,3)31-24(30)28-15-20(22-10-6-12-32-22)21(16-28)23(29)27-19-9-4-7-17(13-19)18-8-5-11-26-14-18;24-20(18-13-22-12-17(18)19-7-3-9-25-19)23-16-6-1-4-14(10-16)15-5-2-8-21-11-15;1-14(2,3)19-13(18)15-7-9(10(8-15)12(16)17)11-5-4-6-20-11;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10;/h4-14,20-21H,15-16H2,1-3H3,(H,27,29);1-11,17-18,22H,12-13H2,(H,23,24);4-6,9-10H,7-8H2,1-3H3,(H,16,17);1-8H,12H2;1H4/t20-,21-;17-,18-;9-,10-;;/m111../s1.
What are the key properties of tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide?
tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 1282.67 g/mol, XLogP of 14.90, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(3-pyridin-3-ylphenyl)carbamoyl]-4-thiophen-2-ylpyrrolidine-1-carboxylate;methane;(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline;(3S,4S)-N-(3-pyridin-3-ylphenyl)-4-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 159676891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).