(2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide

C102H140N26O13S3 — CID 158030206

About (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide

(2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 158030206) has the molecular formula C102H140N26O13S3 and a molecular weight of 2034.61 g/mol. Its IUPAC name is (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide
• PubChem CID: 158030206
• Molecular Formula: C102H140N26O13S3
• Molecular Weight: 2034.61 g/mol
• Exact Mass: 2033.03
• IUPAC Name: (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nnsc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nsnc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(NC(C)=O)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nn1nnc(-c2ccccc2)n1)C1CCCCC1
• InChI: InChI=1S/C28H38N6O4S.2C25H34N6O3S.C24H34N8O3/c1-17(29-3)24(36)31-23(20-13-8-5-9-14-20)27(38)34-16-10-15-21(34)25(37)33-26-22(19-11-6-4-7-12-19)32-28(39-26)30-18(2)35;1-16(26-2)23(32)27-20(17-10-5-3-6-11-17)25(34)31-15-9-14-19(31)24(33)28-22-21(35-30-29-22)18-12-7-4-8-13-18;1-16(26-2)23(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)24(33)28-22-20(29-35-30-22)17-10-5-3-6-11-17;1-16(25-2)22(33)26-20(17-10-5-3-6-11-17)24(35)31-15-9-14-19(31)23(34)29-32-28-21(27-30-32)18-12-7-4-8-13-18/h4,6-7,11-12,17,20-21,23,29H,5,8-10,13-16H2,1-3H3,(H,31,36)(H,33,37)(H,30,32,35);4,7-8,12-13,16-17,19-20,26H,3,5-6,9-11,14-15H2,1-2H3,(H,27,32)(H,28,33);3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,30,33);4,7-8,12-13,16-17,19-20,25H,3,5-6,9-11,14-15H2,1-2H3,(H,26,33)(H,29,34)/t17-,21-,23-;16-,19-,20-;16-,19-,21-;16-,19-,20-/m0000/s1
• InChIKey: FHBZPWRAQLIYAB-BGNPRWRFSA-N
• XLogP: 10.06
• TPSA: 499.31 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2034.61
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide (CID 158030206) is (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nnsc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nsnc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(NC(C)=O)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nn1nnc(-c2ccccc2)n1)C1CCCCC1.

What is the InChIKey of (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide?

The InChIKey is FHBZPWRAQLIYAB-BGNPRWRFSA-N. The full InChI is InChI=1S/C28H38N6O4S.2C25H34N6O3S.C24H34N8O3/c1-17(29-3)24(36)31-23(20-13-8-5-9-14-20)27(38)34-16-10-15-21(34)25(37)33-26-22(19-11-6-4-7-12-19)32-28(39-26)30-18(2)35;1-16(26-2)23(32)27-20(17-10-5-3-6-11-17)25(34)31-15-9-14-19(31)24(33)28-22-21(35-30-29-22)18-12-7-4-8-13-18;1-16(26-2)23(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)24(33)28-22-20(29-35-30-22)17-10-5-3-6-11-17;1-16(25-2)22(33)26-20(17-10-5-3-6-11-17)24(35)31-15-9-14-19(31)23(34)29-32-28-21(27-30-32)18-12-7-4-8-13-18/h4,6-7,11-12,17,20-21,23,29H,5,8-10,13-16H2,1-3H3,(H,31,36)(H,33,37)(H,30,32,35);4,7-8,12-13,16-17,19-20,26H,3,5-6,9-11,14-15H2,1-2H3,(H,27,32)(H,28,33);3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,30,33);4,7-8,12-13,16-17,19-20,25H,3,5-6,9-11,14-15H2,1-2H3,(H,26,33)(H,29,34)/t17-,21-,23-;16-,19-,20-;16-,19-,21-;16-,19-,20-/m0000/s1.

What are the key properties of (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide?

(2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 2034.61 g/mol, XLogP of 10.06, 33 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyltetrazol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2,5-thiadiazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenylthiadiazol-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 158030206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).