[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

C108H128F6N16O15S2 — CID 167623664

About [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (PubChem CID 167623664) has the molecular formula C108H128F6N16O15S2 and a molecular weight of 2068.43 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
• PubChem CID: 167623664
• Molecular Formula: C108H128F6N16O15S2
• Molecular Weight: 2068.43 g/mol
• Exact Mass: 2066.91
• IUPAC Name: [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCCCCN(c2ccc(-n3ccnc3)c(C(F)(F)F)c2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1.Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCOCC(=O)O)c1ccc(-n2ccnc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C54H63F3N8O7S.C29H31F3N4O4.C25H34N4O4S/c1-32-13-14-40(48-34(3)62-72-36(48)5)25-45(32)64(41-19-20-44(63-23-21-58-30-63)43(26-41)54(55,56)57)22-11-10-12-24-70-29-47(67)61-50(53(7,8)9)52(69)65-28-42(71-37(6)66)27-46(65)51(68)60-33(2)38-15-17-39(18-16-38)49-35(4)59-31-73-49;1-19-7-8-22(28-20(2)34-40-21(28)3)15-26(19)36(12-5-4-6-14-39-17-27(37)38)23-9-10-25(35-13-11-33-18-35)24(16-23)29(30,31)32;1-14(17-7-9-18(10-8-17)21-15(2)27-13-34-21)28-23(31)20-11-19(33-16(3)30)12-29(20)24(32)22(26)25(4,5)6/h13-21,23,25-26,30-31,33,42,46,50H,10-12,22,24,27-29H2,1-9H3,(H,60,68)(H,61,67);7-11,13,15-16,18H,4-6,12,14,17H2,1-3H3,(H,37,38);7-10,13-14,19-20,22H,11-12,26H2,1-6H3,(H,28,31)/t33-,42+,46-,50+;;14-,19+,20-,22+/m0.0/s1
• InChIKey: MUDCHKJFRSWYNF-XLVQDHMISA-N
• XLogP: 20.25
• TPSA: 382.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2068.43
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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 [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (CID 167623664) is [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCCCCN(c2ccc(-n3ccnc3)c(C(F)(F)F)c2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1.Cc1ccc(-c2c(C)noc2C)cc1N(CCCCCOCC(=O)O)c1ccc(-n2ccnc2)c(C(F)(F)F)c1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The InChIKey is MUDCHKJFRSWYNF-XLVQDHMISA-N. The full InChI is InChI=1S/C54H63F3N8O7S.C29H31F3N4O4.C25H34N4O4S/c1-32-13-14-40(48-34(3)62-72-36(48)5)25-45(32)64(41-19-20-44(63-23-21-58-30-63)43(26-41)54(55,56)57)22-11-10-12-24-70-29-47(67)61-50(53(7,8)9)52(69)65-28-42(71-37(6)66)27-46(65)51(68)60-33(2)38-15-17-39(18-16-38)49-35(4)59-31-73-49;1-19-7-8-22(28-20(2)34-40-21(28)3)15-26(19)36(12-5-4-6-14-39-17-27(37)38)23-9-10-25(35-13-11-33-18-35)24(16-23)29(30,31)32;1-14(17-7-9-18(10-8-17)21-15(2)27-13-34-21)28-23(31)20-11-19(33-16(3)30)12-29(20)24(32)22(26)25(4,5)6/h13-21,23,25-26,30-31,33,42,46,50H,10-12,22,24,27-29H2,1-9H3,(H,60,68)(H,61,67);7-11,13,15-16,18H,4-6,12,14,17H2,1-3H3,(H,37,38);7-10,13-14,19-20,22H,11-12,26H2,1-6H3,(H,28,31)/t33-,42+,46-,50+;;14-,19+,20-,22+/m0.0/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate has a molecular weight of 2068.43 g/mol, XLogP of 20.25, 37 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[5-[N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-yl-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 167623664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).