(2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide

C118H137N17O11S4 — CID 158160446

About (2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide

(2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide (PubChem CID 158160446) has the molecular formula C118H137N17O11S4 and a molecular weight of 2097.77 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
• PubChem CID: 158160446
• Molecular Formula: C118H137N17O11S4
• Molecular Weight: 2097.77 g/mol
• Exact Mass: 2095.96
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
• SMILES: C#Cc1sc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCOCC2)nc1-c1cccc2ccccc12.CC#Cc1sc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCOCC2)nc1-c1cccc2ccccc12.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)c(C#N)s1)C1CCOCC1
• InChI: InChI=1S/C31H36N4O3S.C30H34N4O3S.C29H33N5O3S.C28H34N4O2S/c1-4-9-26-28(24-13-7-11-21-10-5-6-12-23(21)24)34-30(39-26)25-14-8-17-35(25)31(37)27(22-15-18-38-19-16-22)33-29(36)20(2)32-3;1-4-25-27(23-12-7-10-20-9-5-6-11-22(20)23)33-29(38-25)24-13-8-16-34(24)30(36)26(21-14-17-37-18-15-21)32-28(35)19(2)31-3;1-18(31-2)27(35)32-25(20-12-15-37-16-13-20)29(36)34-14-6-11-23(34)28-33-26(24(17-30)38-28)22-10-5-8-19-7-3-4-9-21(19)22;1-18(2)25(31-26(33)19(3)29)28(34)32-16-10-15-23(32)27-30-22(17-35-27)24(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h5-7,10-13,20,22,25,27,32H,8,14-19H2,1-3H3,(H,33,36);1,5-7,9-12,19,21,24,26,31H,8,13-18H2,2-3H3,(H,32,35);3-5,7-10,18,20,23,25,31H,6,11-16H2,1-2H3,(H,32,35);4-9,11-14,17-19,23-25H,10,15-16,29H2,1-3H3,(H,31,33)/t20-,25-,27-;19-,24-,26-;18-,23-,25-;19-,23-,25-/m0000/s1
• InChIKey: FWEYXIKDXQVYPN-XBUAHUDBSA-N
• XLogP: 17.14
• TPSA: 362.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2097.77
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide (CID 158160446) is (2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide is C#Cc1sc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCOCC2)nc1-c1cccc2ccccc12.CC#Cc1sc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCOCC2)nc1-c1cccc2ccccc12.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)c(C#N)s1)C1CCOCC1.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?

The InChIKey is FWEYXIKDXQVYPN-XBUAHUDBSA-N. The full InChI is InChI=1S/C31H36N4O3S.C30H34N4O3S.C29H33N5O3S.C28H34N4O2S/c1-4-9-26-28(24-13-7-11-21-10-5-6-12-23(21)24)34-30(39-26)25-14-8-17-35(25)31(37)27(22-15-18-38-19-16-22)33-29(36)20(2)32-3;1-4-25-27(23-12-7-10-20-9-5-6-11-22(20)23)33-29(38-25)24-13-8-16-34(24)30(36)26(21-14-17-37-18-15-21)32-28(35)19(2)31-3;1-18(31-2)27(35)32-25(20-12-15-37-16-13-20)29(36)34-14-6-11-23(34)28-33-26(24(17-30)38-28)22-10-5-8-19-7-3-4-9-21(19)22;1-18(2)25(31-26(33)19(3)29)28(34)32-16-10-15-23(32)27-30-22(17-35-27)24(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h5-7,10-13,20,22,25,27,32H,8,14-19H2,1-3H3,(H,33,36);1,5-7,9-12,19,21,24,26,31H,8,13-18H2,2-3H3,(H,32,35);3-5,7-10,18,20,23,25,31H,6,11-16H2,1-2H3,(H,32,35);4-9,11-14,17-19,23-25H,10,15-16,29H2,1-3H3,(H,31,33)/t20-,25-,27-;19-,24-,26-;18-,23-,25-;19-,23-,25-/m0000/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?

(2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide has a molecular weight of 2097.77 g/mol, XLogP of 17.14, 29 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-cyano-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-2-[(2S)-2-(5-ethynyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-5-prop-1-ynyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide is sourced from PubChem (CID 158160446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).