(2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide

C117H149N19O11S4 — CID 159947479

About (2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide

(2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide (PubChem CID 159947479) has the molecular formula C117H149N19O11S4 and a molecular weight of 2125.87 g/mol. Its IUPAC name is (2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
• PubChem CID: 159947479
• Molecular Formula: C117H149N19O11S4
• Molecular Weight: 2125.87 g/mol
• Exact Mass: 2124.06
• IUPAC Name: (2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C2=NCc3ccccc32)cs1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(C)C)nc3ccccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(C)C)nc3ccccc23)cs1)C1CCOCC1.Cc1ccc(-c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)/N=C/N)C3CCOCC3)n2)c2ccccc12
• InChI: InChI=1S/C31H41N5O2S.C30H39N5O3S.C29H35N5O3S.C27H34N4O3S/c1-19(2)25-17-23(22-13-8-9-14-24(22)33-25)26-18-39-30(34-26)27-15-10-16-36(27)31(38)28(21-11-6-5-7-12-21)35-29(37)20(3)32-4;1-18(2)24-16-22(21-8-5-6-9-23(21)32-24)25-17-39-29(33-25)26-10-7-13-35(26)30(37)27(20-11-14-38-15-12-20)34-28(36)19(3)31-4;1-18-9-10-23(22-7-4-3-6-21(18)22)24-16-38-28(32-24)25-8-5-13-34(25)29(36)26(20-11-14-37-15-12-20)33-27(35)19(2)31-17-30;1-3-17(2)25(32)30-23(18-10-13-34-14-11-18)27(33)31-12-6-9-22(31)26-29-21(16-35-26)24-20-8-5-4-7-19(20)15-28-24/h8-9,13-14,17-21,27-28,32H,5-7,10-12,15-16H2,1-4H3,(H,35,37);5-6,8-9,16-20,26-27,31H,7,10-15H2,1-4H3,(H,34,36);3-4,6-7,9-10,16-17,19-20,25-26H,5,8,11-15H2,1-2H3,(H2,30,31)(H,33,35);4-5,7-8,16-18,22-23H,3,6,9-15H2,1-2H3,(H,30,32)/t20-,27-,28-;19-,26-,27-;19-,25-,26-;17-,22+,23+/m0001/s1
• InChIKey: OBRCJYSJWGSSKS-ACNAITICSA-N
• XLogP: 18.82
• TPSA: 377.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2125.87
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

The IUPAC name of (2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide (CID 159947479) is (2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide.

What is the SMILES notation for (2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

The canonical SMILES for (2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C2=NCc3ccccc32)cs1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(C)C)nc3ccccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(C)C)nc3ccccc23)cs1)C1CCOCC1.Cc1ccc(-c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)/N=C/N)C3CCOCC3)n2)c2ccccc12.

What is the InChIKey of (2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

The InChIKey is OBRCJYSJWGSSKS-ACNAITICSA-N. The full InChI is InChI=1S/C31H41N5O2S.C30H39N5O3S.C29H35N5O3S.C27H34N4O3S/c1-19(2)25-17-23(22-13-8-9-14-24(22)33-25)26-18-39-30(34-26)27-15-10-16-36(27)31(38)28(21-11-6-5-7-12-21)35-29(37)20(3)32-4;1-18(2)24-16-22(21-8-5-6-9-23(21)32-24)25-17-39-29(33-25)26-10-7-13-35(26)30(37)27(20-11-14-38-15-12-20)34-28(36)19(3)31-4;1-18-9-10-23(22-7-4-3-6-21(18)22)24-16-38-28(32-24)25-8-5-13-34(25)29(36)26(20-11-14-37-15-12-20)33-27(35)19(2)31-17-30;1-3-17(2)25(32)30-23(18-10-13-34-14-11-18)27(33)31-12-6-9-22(31)26-29-21(16-35-26)24-20-8-5-4-7-19(20)15-28-24/h8-9,13-14,17-21,27-28,32H,5-7,10-12,15-16H2,1-4H3,(H,35,37);5-6,8-9,16-20,26-27,31H,7,10-15H2,1-4H3,(H,34,36);3-4,6-7,9-10,16-17,19-20,25-26H,5,8,11-15H2,1-2H3,(H2,30,31)(H,33,35);4-5,7-8,16-18,22-23H,3,6,9-15H2,1-2H3,(H,30,32)/t20-,27-,28-;19-,26-,27-;19-,25-,26-;17-,22+,23+/m0001/s1.

What are the key properties of (2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

(2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide has a molecular weight of 2125.87 g/mol, XLogP of 18.82, 30 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(aminomethylideneamino)-N-[(1S)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-propan-2-ylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 159947479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).