(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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

C113H132N16O11S4 — CID 158947276

About (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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 158947276) has the molecular formula C113H132N16O11S4 and a molecular weight of 2018.67 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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: 158947276
• Molecular Formula: C113H132N16O11S4
• Molecular Weight: 2018.67 g/mol
• Exact Mass: 2016.91
• IUPAC Name: (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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)N)C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2-c2ccccc2)cs1.Cc1onc(-c2ccccc2)c1-c1csc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)n1
• InChI: InChI=1S/C36H39N3O4S.C27H32N4O2S.C25H31N5O3S.C25H30N4O2S/c1-24(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;1-17(2)24(30-25(32)18(3)28)27(33)31-15-9-14-23(31)26-29-22(16-34-26)21-13-8-7-12-20(21)19-10-5-4-6-11-19;1-14(2)21(28-23(31)15(3)26)25(32)30-12-8-11-19(30)24-27-18(13-34-24)20-16(4)33-29-22(20)17-9-6-5-7-10-17;1-15(2)22(28-23(30)16(3)26)25(31)29-13-7-12-21(29)24-27-20(14-32-24)19-11-6-9-17-8-4-5-10-18(17)19/h4-12,14-19,23-25,30,32-33H,13,20-22H2,1-3H3,(H,38,41);4-8,10-13,16-18,23-24H,9,14-15,28H2,1-3H3,(H,30,32);5-7,9-10,13-15,19,21H,8,11-12,26H2,1-4H3,(H,28,31);4-6,8-11,14-16,21-22H,7,12-13,26H2,1-3H3,(H,28,30)/t25-,30+,33+;18-,23-,24-;15-,19-,21-;16-,21-,22-/m1000/s1
• InChIKey: JKZAWBAAGBNWSN-LIRRCCRHSA-N
• XLogP: 19.43
• TPSA: 379.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2018.67
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	7
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-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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 158947276) is (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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)N)C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1.CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2-c2ccccc2)cs1.Cc1onc(-c2ccccc2)c1-c1csc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)n1.

What is the InChIKey of (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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 JKZAWBAAGBNWSN-LIRRCCRHSA-N. The full InChI is InChI=1S/C36H39N3O4S.C27H32N4O2S.C25H31N5O3S.C25H30N4O2S/c1-24(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;1-17(2)24(30-25(32)18(3)28)27(33)31-15-9-14-23(31)26-29-22(16-34-26)21-13-8-7-12-20(21)19-10-5-4-6-11-19;1-14(2)21(28-23(31)15(3)26)25(32)30-12-8-11-19(30)24-27-18(13-34-24)20-16(4)33-29-22(20)17-9-6-5-7-10-17;1-15(2)22(28-23(30)16(3)26)25(31)29-13-7-12-21(29)24-27-20(14-32-24)19-11-6-9-17-8-4-5-10-18(17)19/h4-12,14-19,23-25,30,32-33H,13,20-22H2,1-3H3,(H,38,41);4-8,10-13,16-18,23-24H,9,14-15,28H2,1-3H3,(H,30,32);5-7,9-10,13-15,19,21H,8,11-12,26H2,1-4H3,(H,28,31);4-6,8-11,14-16,21-22H,7,12-13,26H2,1-3H3,(H,28,30)/t25-,30+,33+;18-,23-,24-;15-,19-,21-;16-,21-,22-/m1000/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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 2018.67 g/mol, XLogP of 19.43, 31 rotatable bonds, 7 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-(5-methyl-3-phenyl-1,2-oxazol-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-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]butan-2-yl]propanamide;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 158947276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).