(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C102H124Br2N16O13S2 — CID 167636795

About (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167636795) has the molecular formula C102H124Br2N16O13S2 and a molecular weight of 2006.15 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167636795
• Molecular Formula: C102H124Br2N16O13S2
• Molecular Weight: 2006.15 g/mol
• Exact Mass: 2002.73
• IUPAC Name: (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCOCC(=O)O)c1ccc(-n2ccnc2)c(Br)c1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1
• InChI: InChI=1S/C51H61BrN8O6S.C28H31BrN4O4.C23H32N4O3S/c1-31-12-13-38(46-33(3)57-66-35(46)5)24-43(31)59(39-18-19-42(41(52)25-39)58-22-20-53-29-58)21-10-9-11-23-65-28-45(62)56-48(51(6,7)8)50(64)60-27-40(61)26-44(60)49(63)55-32(2)36-14-16-37(17-15-36)47-34(4)54-30-67-47;1-19-7-8-22(28-20(2)31-37-21(28)3)15-26(19)33(12-5-4-6-14-36-17-27(34)35)23-9-10-25(24(29)16-23)32-13-11-30-18-32;1-13(15-6-8-16(9-7-15)19-14(2)25-12-31-19)26-21(29)18-10-17(28)11-27(18)22(30)20(24)23(3,4)5/h12-20,22,24-25,29-30,32,40,44,48,61H,9-11,21,23,26-28H2,1-8H3,(H,55,63)(H,56,62);7-11,13,15-16,18H,4-6,12,14,17H2,1-3H3,(H,34,35);6-9,12-13,17-18,20,28H,10-11,24H2,1-5H3,(H,26,29)/t32-,40+,44-,48+;;13-,17+,18-,20+/m0.0/s1
• InChIKey: OPDBCHYMWRQTLT-AUFVFWLMSA-N
• XLogP: 18.60
• TPSA: 370.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2006.15
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167636795) is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCOCC(=O)O)c1ccc(-n2ccnc2)c(Br)c1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is OPDBCHYMWRQTLT-AUFVFWLMSA-N. The full InChI is InChI=1S/C51H61BrN8O6S.C28H31BrN4O4.C23H32N4O3S/c1-31-12-13-38(46-33(3)57-66-35(46)5)24-43(31)59(39-18-19-42(41(52)25-39)58-22-20-53-29-58)21-10-9-11-23-65-28-45(62)56-48(51(6,7)8)50(64)60-27-40(61)26-44(60)49(63)55-32(2)36-14-16-37(17-15-36)47-34(4)54-30-67-47;1-19-7-8-22(28-20(2)31-37-21(28)3)15-26(19)33(12-5-4-6-14-36-17-27(34)35)23-9-10-25(24(29)16-23)32-13-11-30-18-32;1-13(15-6-8-16(9-7-15)19-14(2)25-12-31-19)26-21(29)18-10-17(28)11-27(18)22(30)20(24)23(3,4)5/h12-20,22,24-25,29-30,32,40,44,48,61H,9-11,21,23,26-28H2,1-8H3,(H,55,63)(H,56,62);7-11,13,15-16,18H,4-6,12,14,17H2,1-3H3,(H,34,35);6-9,12-13,17-18,20,28H,10-11,24H2,1-5H3,(H,26,29)/t32-,40+,44-,48+;;13-,17+,18-,20+/m0.0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 2006.15 g/mol, XLogP of 18.60, 35 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetic acid;(2S,4R)-1-[(2S)-2-[[2-[5-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167636795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).