(2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C32H38ClN9O6S — CID 90229197

About (2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 90229197) has the molecular formula C32H38ClN9O6S and a molecular weight of 712.23 g/mol. Its IUPAC name is (2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 90229197
• Molecular Formula: C32H38ClN9O6S
• Molecular Weight: 712.23 g/mol
• Exact Mass: 711.24
• IUPAC Name: (2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: CN(C)C(=O)[C@@H]1CCCN1C(=O)CN.Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N3CCC[C@H]3C(=O)O)ccc21
• InChI: InChI=1S/C23H21ClN6O4S.C9H17N3O2/c1-29-16-7-4-12(20(32)25-11-19(31)30-8-2-3-17(30)21(33)34)9-15(16)26-22(29)28-23-27-14-6-5-13(24)10-18(14)35-23;1-11(2)9(14)7-4-3-5-12(7)8(13)6-10/h4-7,9-10,17H,2-3,8,11H2,1H3,(H,25,32)(H,33,34)(H,26,27,28);7H,3-6,10H2,1-2H3/t17-;7-/m00/s1
• InChIKey: ALUWYTYLLKWJPQ-KNAFFEALSA-N
• XLogP: 2.41
• TPSA: 196.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.23
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 90229197) is (2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid is CN(C)C(=O)[C@@H]1CCCN1C(=O)CN.Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N3CCC[C@H]3C(=O)O)ccc21.

What is the InChIKey of (2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ALUWYTYLLKWJPQ-KNAFFEALSA-N. The full InChI is InChI=1S/C23H21ClN6O4S.C9H17N3O2/c1-29-16-7-4-12(20(32)25-11-19(31)30-8-2-3-17(30)21(33)34)9-15(16)26-22(29)28-23-27-14-6-5-13(24)10-18(14)35-23;1-11(2)9(14)7-4-3-5-12(7)8(13)6-10/h4-7,9-10,17H,2-3,8,11H2,1H3,(H,25,32)(H,33,34)(H,26,27,28);7H,3-6,10H2,1-2H3/t17-;7-/m00/s1.

What are the key properties of (2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

(2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 712.23 g/mol, XLogP of 2.41, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-aminoacetyl)-N,N-dimethylpyrrolidine-2-carboxamide;(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90229197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).