4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide

C114H138N22O12S4 — CID 157236891

About 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide

4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide (PubChem CID 157236891) has the molecular formula C114H138N22O12S4 and a molecular weight of 2136.77 g/mol. Its IUPAC name is 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
• PubChem CID: 157236891
• Molecular Formula: C114H138N22O12S4
• Molecular Weight: 2136.77 g/mol
• Exact Mass: 2134.97
• IUPAC Name: 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3nn[nH]n3)c3ccccc23)cs1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)O)c3ccccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ncccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ncccc23)cs1)C1CCOCC1
• InChI: InChI=1S/C30H36N4O4S.C29H34N8O3S.C28H35N5O2S.C27H33N5O3S/c1-18(31-2)27(35)33-26(19-9-4-3-5-10-19)29(36)34-16-8-13-25(34)28-32-24(17-39-28)22-14-15-23(30(37)38)21-12-7-6-11-20(21)22;1-17(30-2)27(38)32-25(18-11-14-40-15-12-18)29(39)37-13-5-8-24(37)28-31-23(16-41-28)21-9-10-22(26-33-35-36-34-26)20-7-4-3-6-19(20)21;1-18(29-2)26(34)32-25(19-9-4-3-5-10-19)28(35)33-16-8-14-24(33)27-31-23(17-36-27)21-11-6-13-22-20(21)12-7-15-30-22;1-17(28-2)25(33)31-24(18-10-14-35-15-11-18)27(34)32-13-5-9-23(32)26-30-22(16-36-26)20-6-3-8-21-19(20)7-4-12-29-21/h6-7,11-12,14-15,17-19,25-26,31H,3-5,8-10,13,16H2,1-2H3,(H,33,35)(H,37,38);3-4,6-7,9-10,16-18,24-25,30H,5,8,11-15H2,1-2H3,(H,32,38)(H,33,34,35,36);6-7,11-13,15,17-19,24-25,29H,3-5,8-10,14,16H2,1-2H3,(H,32,34);3-4,6-8,12,16-18,23-24,28H,5,9-11,13-15H2,1-2H3,(H,31,33)/t18-,25-,26-;17-,24-,25-;18-,24-,25-;17-,23-,24-/m0000/s1
• InChIKey: AUSVVAJMLFOZDL-IZIKZUKWSA-N
• XLogP: 16.56
• TPSA: 433.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2136.77
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

The IUPAC name of 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide (CID 157236891) is 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide.

What is the SMILES notation for 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

The canonical SMILES for 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3nn[nH]n3)c3ccccc23)cs1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)O)c3ccccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ncccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ncccc23)cs1)C1CCOCC1.

What is the InChIKey of 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

The InChIKey is AUSVVAJMLFOZDL-IZIKZUKWSA-N. The full InChI is InChI=1S/C30H36N4O4S.C29H34N8O3S.C28H35N5O2S.C27H33N5O3S/c1-18(31-2)27(35)33-26(19-9-4-3-5-10-19)29(36)34-16-8-13-25(34)28-32-24(17-39-28)22-14-15-23(30(37)38)21-12-7-6-11-20(21)22;1-17(30-2)27(38)32-25(18-11-14-40-15-12-18)29(39)37-13-5-8-24(37)28-31-23(16-41-28)21-9-10-22(26-33-35-36-34-26)20-7-4-3-6-19(20)21;1-18(29-2)26(34)32-25(19-9-4-3-5-10-19)28(35)33-16-8-14-24(33)27-31-23(17-36-27)21-11-6-13-22-20(21)12-7-15-30-22;1-17(28-2)25(33)31-24(18-10-14-35-15-11-18)27(34)32-13-5-9-23(32)26-30-22(16-36-26)20-6-3-8-21-19(20)7-4-12-29-21/h6-7,11-12,14-15,17-19,25-26,31H,3-5,8-10,13,16H2,1-2H3,(H,33,35)(H,37,38);3-4,6-7,9-10,16-18,24-25,30H,5,8,11-15H2,1-2H3,(H,32,38)(H,33,34,35,36);6-7,11-13,15,17-19,24-25,29H,3-5,8-10,14,16H2,1-2H3,(H,32,34);3-4,6-8,12,16-18,23-24,28H,5,9-11,13-15H2,1-2H3,(H,31,33)/t18-,25-,26-;17-,24-,25-;18-,24-,25-;17-,23-,24-/m0000/s1.

What are the key properties of 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide has a molecular weight of 2136.77 g/mol, XLogP of 16.56, 30 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 157236891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).