(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate

C123H141N15O12S4 — CID 161172179

About (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate

(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate (PubChem CID 161172179) has the molecular formula C123H141N15O12S4 and a molecular weight of 2149.84 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate
• PubChem CID: 161172179
• Molecular Formula: C123H141N15O12S4
• Molecular Weight: 2149.84 g/mol
• Exact Mass: 2147.98
• IUPAC Name: (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)CC(=O)Oc1ccccc1)C(=O)N1CCC[C@@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1.CC(C)[C@H](NC(=O)[C@H](C)CC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1c1nc(-c2ccc3ccccc3c2)cs1.CC1=C(c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)n2)C(c2ccccc2)=NC1
• InChI: InChI=1S/2C36H39N3O4S.C26H33N5O2S.C25H30N4O2S/c2*1-24(2)33(38-34(41)25(3)22-31(40)43-28-18-11-6-12-19-28)36(42)39-21-13-20-30(39)35-37-29(23-44-35)32(26-14-7-4-8-15-26)27-16-9-5-10-17-27;1-15(2)22(30-24(32)17(4)27)26(33)31-12-8-11-20(31)25-29-19(14-34-25)21-16(3)13-28-23(21)18-9-6-5-7-10-18;1-15(2)22(28-23(30)16(3)26)25(31)29-12-6-9-21(29)24-27-20(14-32-24)19-11-10-17-7-4-5-8-18(17)13-19/h2*4-12,14-19,23-25,30,32-33H,13,20-22H2,1-3H3,(H,38,41);5-7,9-10,14-15,17,20,22H,8,11-13,27H2,1-4H3,(H,30,32);4-5,7-8,10-11,13-16,21-22H,6,9,12,26H2,1-3H3,(H,28,30)/t25-,30+,33+;25-,30-,33+;17-,20-,22-;16-,21-,22-/m1100/s1
• InChIKey: URICZSFVGLMSDB-CABTUVGSSA-N
• XLogP: 21.20
• TPSA: 366.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2149.84
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate?

The IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate (CID 161172179) is (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate?

The canonical SMILES for (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate is CC(C)[C@H](NC(=O)[C@H](C)CC(=O)Oc1ccccc1)C(=O)N1CCC[C@@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1.CC(C)[C@H](NC(=O)[C@H](C)CC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1c1nc(-c2ccc3ccccc3c2)cs1.CC1=C(c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)n2)C(c2ccccc2)=NC1.

What is the InChIKey of (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate?

The InChIKey is URICZSFVGLMSDB-CABTUVGSSA-N. The full InChI is InChI=1S/2C36H39N3O4S.C26H33N5O2S.C25H30N4O2S/c2*1-24(2)33(38-34(41)25(3)22-31(40)43-28-18-11-6-12-19-28)36(42)39-21-13-20-30(39)35-37-29(23-44-35)32(26-14-7-4-8-15-26)27-16-9-5-10-17-27;1-15(2)22(30-24(32)17(4)27)26(33)31-12-8-11-20(31)25-29-19(14-34-25)21-16(3)13-28-23(21)18-9-6-5-7-10-18;1-15(2)22(28-23(30)16(3)26)25(31)29-12-6-9-21(29)24-27-20(14-32-24)19-11-10-17-7-4-5-8-18(17)13-19/h2*4-12,14-19,23-25,30,32-33H,13,20-22H2,1-3H3,(H,38,41);5-7,9-10,14-15,17,20,22H,8,11-13,27H2,1-4H3,(H,30,32);4-5,7-8,10-11,13-16,21-22H,6,9,12,26H2,1-3H3,(H,28,30)/t25-,30+,33+;25-,30-,33+;17-,20-,22-;16-,21-,22-/m1100/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate?

(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate has a molecular weight of 2149.84 g/mol, XLogP of 21.20, 35 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(3-methyl-5-phenyl-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl (3R)-4-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate;phenyl (3R)-4-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 161172179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).