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

C26H26N6O2S — CID 56599234

IUPAC(2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@H](N)CC4)c2)c1
InChIInChI=1S/C26H26N6O2S/c27-15-16-4-1-7-20(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/h1-2,4-7,12-13,19,22H,3,8-11,14,28H2,(H,29,34)(H,30,31,33)/t19-,22-/m1/s1
InChIKeyOBBMGGDPAHFSSM-DENIHFKCSA-N
MW486.60 g/mol
LogP4.45
Rot. Bonds4

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

(2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide (PubChem CID 56599234) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
PubChem CID56599234
Molecular FormulaC26H26N6O2S
Molecular Weight486.60 g/mol
Exact Mass486.18
IUPAC Name(2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@H](N)CC4)c2)c1
InChIInChI=1S/C26H26N6O2S/c27-15-16-4-1-7-20(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/h1-2,4-7,12-13,19,22H,3,8-11,14,28H2,(H,29,34)(H,30,31,33)/t19-,22-/m1/s1
InChIKeyOBBMGGDPAHFSSM-DENIHFKCSA-N
XLogP4.45
TPSA124.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (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) is (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide is 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-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide?
The InChIKey is OBBMGGDPAHFSSM-DENIHFKCSA-N. The full InChI is InChI=1S/C26H26N6O2S/c27-15-16-4-1-7-20(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/h1-2,4-7,12-13,19,22H,3,8-11,14,28H2,(H,29,34)(H,30,31,33)/t19-,22-/m1/s1.
What are the key properties of (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide?
(2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide has a molecular weight of 486.60 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 56599234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).