(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate

C118H148N16O12S4 — CID 161016123

About (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate

(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate (PubChem CID 161016123) has the molecular formula C118H148N16O12S4 and a molecular weight of 2110.85 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate
• PubChem CID: 161016123
• Molecular Formula: C118H148N16O12S4
• Molecular Weight: 2110.85 g/mol
• Exact Mass: 2109.03
• IUPAC Name: (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)OC)c3ccccc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cn(C)c(=O)c3ccccc23)cs1)C1CCCCC1.CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1c1nc(-c2ccc(C)c3ccccc23)cs1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C)nc3ccccc23)cs1)C1CCCCC1
• InChI: InChI=1S/C31H37N3O5S.C30H38N4O3S.C29H37N5O2S.C28H36N4O2S/c1-4-19(2)28(35)33-27(20-13-16-39-17-14-20)30(36)34-15-7-10-26(34)29-32-25(18-40-29)23-11-12-24(31(37)38-3)22-9-6-5-8-21(22)23;1-4-19(2)27(35)32-26(20-11-6-5-7-12-20)30(37)34-16-10-15-25(34)28-31-24(18-38-28)23-17-33(3)29(36)22-14-9-8-13-21(22)23;1-18-16-22(21-12-7-8-13-23(21)31-18)24-17-37-28(32-24)25-14-9-15-34(25)29(36)26(20-10-5-4-6-11-20)33-27(35)19(2)30-3;1-6-17(2)25(31-26(33)19(4)29-5)28(34)32-15-9-12-24(32)27-30-23(16-35-27)22-14-13-18(3)20-10-7-8-11-21(20)22/h5-6,8-9,11-12,18-20,26-27H,4,7,10,13-17H2,1-3H3,(H,33,35);8-9,13-14,17-20,25-26H,4-7,10-12,15-16H2,1-3H3,(H,32,35);7-8,12-13,16-17,19-20,25-26,30H,4-6,9-11,14-15H2,1-3H3,(H,33,35);7-8,10-11,13-14,16-17,19,24-25,29H,6,9,12,15H2,1-5H3,(H,31,33)/t19-,26+,27+;19-,25+,26+;19-,25-,26-;17-,19-,24-,25-/m1100/s1
• InChIKey: TXTDEHYNFDOOJY-DKNRXXTFSA-N
• XLogP: 20.88
• TPSA: 343.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2110.85
LogP ≤ 5	20.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate?

The IUPAC name of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate (CID 161016123) is (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate.

What is the SMILES notation for (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate?

The canonical SMILES for (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)OC)c3ccccc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cn(C)c(=O)c3ccccc23)cs1)C1CCCCC1.CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1c1nc(-c2ccc(C)c3ccccc23)cs1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C)nc3ccccc23)cs1)C1CCCCC1.

What is the InChIKey of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate?

The InChIKey is TXTDEHYNFDOOJY-DKNRXXTFSA-N. The full InChI is InChI=1S/C31H37N3O5S.C30H38N4O3S.C29H37N5O2S.C28H36N4O2S/c1-4-19(2)28(35)33-27(20-13-16-39-17-14-20)30(36)34-15-7-10-26(34)29-32-25(18-40-29)23-11-12-24(31(37)38-3)22-9-6-5-8-21(22)23;1-4-19(2)27(35)32-26(20-11-6-5-7-12-20)30(37)34-16-10-15-25(34)28-31-24(18-38-28)23-17-33(3)29(36)22-14-9-8-13-21(22)23;1-18-16-22(21-12-7-8-13-23(21)31-18)24-17-37-28(32-24)25-14-9-15-34(25)29(36)26(20-10-5-4-6-11-20)33-27(35)19(2)30-3;1-6-17(2)25(31-26(33)19(4)29-5)28(34)32-15-9-12-24(32)27-30-23(16-35-27)22-14-13-18(3)20-10-7-8-11-21(20)22/h5-6,8-9,11-12,18-20,26-27H,4,7,10,13-17H2,1-3H3,(H,33,35);8-9,13-14,17-20,25-26H,4-7,10-12,15-16H2,1-3H3,(H,32,35);7-8,12-13,16-17,19-20,25-26,30H,4-6,9-11,14-15H2,1-3H3,(H,33,35);7-8,10-11,13-14,16-17,19,24-25,29H,6,9,12,15H2,1-5H3,(H,31,33)/t19-,26+,27+;19-,25+,26+;19-,25-,26-;17-,19-,24-,25-/m1100/s1.

What are the key properties of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate?

(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate has a molecular weight of 2110.85 g/mol, XLogP of 20.88, 30 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methyl-1-oxoisoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(2S,3S)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide;methyl 4-[2-[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 161016123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).