(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide

C55H52F3N11O5S2 — CID 159628385

IUPAC(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](CC(=O)C(F)(F)F)CC4)c2)c1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)c1
InChIInChI=1S/C29H26F3N5O3S.C26H26N6O2S/c30-29(31,32)25(38)14-17-9-10-22-24(13-17)41-27(35-22)36-26(39)20-6-2-5-19(15-20)23-8-3-11-37(23)28(40)34-21-7-1-4-18(12-21)16-33;27-15-16-4-1-7-20(12-16)29-26(34)32-11-3-8-22(32)17-5-2-6-18(13-17)24(33)31-25-30-21-10-9-19(28)14-23(21)35-25/h1-2,4-7,12,15,17,23H,3,8-11,13-14H2,(H,34,40)(H,35,36,39);1-2,4-7,12-13,19,22H,3,8-11,14,28H2,(H,29,34)(H,30,31,33)/t17-,23+;19-,22+/m00/s1
InChIKeyMOUIHJWXRBMMDN-MZBOXCSASA-N
MW1068.22 g/mol
LogP10.71
Rot. Bonds10

About (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide

(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 159628385) has the molecular formula C55H52F3N11O5S2 and a molecular weight of 1068.22 g/mol. Its IUPAC name is (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID159628385
Molecular FormulaC55H52F3N11O5S2
Molecular Weight1068.22 g/mol
Exact Mass1067.35
IUPAC Name(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](CC(=O)C(F)(F)F)CC4)c2)c1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)c1
InChIInChI=1S/C29H26F3N5O3S.C26H26N6O2S/c30-29(31,32)25(38)14-17-9-10-22-24(13-17)41-27(35-22)36-26(39)20-6-2-5-19(15-20)23-8-3-11-37(23)28(40)34-21-7-1-4-18(12-21)16-33;27-15-16-4-1-7-20(12-16)29-26(34)32-11-3-8-22(32)17-5-2-6-18(13-17)24(33)31-25-30-21-10-9-19(28)14-23(21)35-25/h1-2,4-7,12,15,17,23H,3,8-11,13-14H2,(H,34,40)(H,35,36,39);1-2,4-7,12-13,19,22H,3,8-11,14,28H2,(H,29,34)(H,30,31,33)/t17-,23+;19-,22+/m00/s1
InChIKeyMOUIHJWXRBMMDN-MZBOXCSASA-N
XLogP10.71
TPSA239.33 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.22
LogP ≤ 510.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

(2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide
CID 88591173
(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
CID 56599107
(2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
CID 56599234
(2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 56599238
2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
CID 56597901
(2R)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
CID 88591178
(R)-2-[3-((S)-6-Amino-4,5,6,7-tetrahydro-benzothiazol-2-ylcarbamoyl)-phenyl]-pyrrolidine-1-carboxylic acid (3-cyano-phenyl)-amide trifluoroacetic acid
CID 86667844
(R)-2-{3-[(S)-6-(2,2,2-trifluoro-acetylamino)-4,5,6,7-tetrahydro-benzothiazol-2-ylcarbamoyl]-phenyl}-pyrrolidine-1-carboxylic acid (3-cyano-phenyl)-amide
CID 86667845
N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 123806547
3-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-N-[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;ethane
CID 144311709
2-cyclohexyl-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetaldehyde
CID 157418991
(2R)-N-(3-cyanophenyl)-2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 163779677

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide (CID 159628385) is (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide is N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](CC(=O)C(F)(F)F)CC4)c2)c1.N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)c1.
What is the InChIKey of (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is MOUIHJWXRBMMDN-MZBOXCSASA-N. The full InChI is InChI=1S/C29H26F3N5O3S.C26H26N6O2S/c30-29(31,32)25(38)14-17-9-10-22-24(13-17)41-27(35-22)36-26(39)20-6-2-5-19(15-20)23-8-3-11-37(23)28(40)34-21-7-1-4-18(12-21)16-33;27-15-16-4-1-7-20(12-16)29-26(34)32-11-3-8-22(32)17-5-2-6-18(13-17)24(33)31-25-30-21-10-9-19(28)14-23(21)35-25/h1-2,4-7,12,15,17,23H,3,8-11,13-14H2,(H,34,40)(H,35,36,39);1-2,4-7,12-13,19,22H,3,8-11,14,28H2,(H,29,34)(H,30,31,33)/t17-,23+;19-,22+/m00/s1.
What are the key properties of (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 1068.22 g/mol, XLogP of 10.71, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;(2R)-N-(3-cyanophenyl)-2-[3-[[(6R)-6-(3,3,3-trifluoro-2-oxopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 159628385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).