(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine

C62H64N12O6S3 — CID 159741113

IUPAC(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1nc(-c2cccnc2)cs1.O=C(Nc1nc(-c2cccnc2)cs1)[C@@H]1CNC[C@H]1c1ccccc1.O=C(Nc1nc(-c2cccnc2)cs1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/2C19H18N4OS.C16H21NO4.C8H7N3S/c2*24-18(16-11-21-10-15(16)13-5-2-1-3-6-13)23-19-22-17(12-25-19)14-7-4-8-20-9-14;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;9-8-11-7(5-12-8)6-2-1-3-10-4-6/h2*1-9,12,15-16,21H,10-11H2,(H,22,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-5H,(H2,9,11)/t2*15-,16+;12-,13+;/m000./s1
InChIKeyNCLUPDVGHXIQBE-TYCDTRMPSA-N
MW1169.47 g/mol
LogP10.80
Rot. Bonds11

About (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine

(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 159741113) has the molecular formula C62H64N12O6S3 and a molecular weight of 1169.47 g/mol. Its IUPAC name is (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID159741113
Molecular FormulaC62H64N12O6S3
Molecular Weight1169.47 g/mol
Exact Mass1168.42
IUPAC Name(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1nc(-c2cccnc2)cs1.O=C(Nc1nc(-c2cccnc2)cs1)[C@@H]1CNC[C@H]1c1ccccc1.O=C(Nc1nc(-c2cccnc2)cs1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/2C19H18N4OS.C16H21NO4.C8H7N3S/c2*24-18(16-11-21-10-15(16)13-5-2-1-3-6-13)23-19-22-17(12-25-19)14-7-4-8-20-9-14;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;9-8-11-7(5-12-8)6-2-1-3-10-4-6/h2*1-9,12,15-16,21H,10-11H2,(H,22,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-5H,(H2,9,11)/t2*15-,16+;12-,13+;/m000./s1
InChIKeyNCLUPDVGHXIQBE-TYCDTRMPSA-N
XLogP10.80
TPSA252.46 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.47
LogP ≤ 510.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine (CID 159741113) is (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine is CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1nc(-c2cccnc2)cs1.O=C(Nc1nc(-c2cccnc2)cs1)[C@@H]1CNC[C@H]1c1ccccc1.O=C(Nc1nc(-c2cccnc2)cs1)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is NCLUPDVGHXIQBE-TYCDTRMPSA-N. The full InChI is InChI=1S/2C19H18N4OS.C16H21NO4.C8H7N3S/c2*24-18(16-11-21-10-15(16)13-5-2-1-3-6-13)23-19-22-17(12-25-19)14-7-4-8-20-9-14;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;9-8-11-7(5-12-8)6-2-1-3-10-4-6/h2*1-9,12,15-16,21H,10-11H2,(H,22,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-5H,(H2,9,11)/t2*15-,16+;12-,13+;/m000./s1.
What are the key properties of (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine?
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 1169.47 g/mol, XLogP of 10.80, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;bis((3S,4R)-4-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide);4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 159741113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).