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

C53H63FN8O7S — CID 155331404

IUPAC[(3R,5S)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
SMILESCC(=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(F)c(-n3ccnc3)c2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1
InChIInChI=1S/C53H63FN8O7S/c1-32-13-14-40(48-34(3)59-69-36(48)5)25-44(32)61(41-19-20-43(54)45(26-41)60-23-21-55-30-60)22-11-10-12-24-67-29-47(64)58-50(53(7,8)9)52(66)62-28-42(68-37(6)63)27-46(62)51(65)57-33(2)38-15-17-39(18-16-38)49-35(4)56-31-70-49/h13-21,23,25-26,30-31,33,42,46,50H,10-12,22,24,27-29H2,1-9H3,(H,57,65)(H,58,64)/t33-,42+,46-,50+/m0/s1
InChIKeyHNFWHONMVWEJOE-PSBUARGCSA-N
MW975.20 g/mol
LogP9.29
Rot. Bonds19

About [(3R,5S)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)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-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)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 155331404) has the molecular formula C53H63FN8O7S and a molecular weight of 975.20 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)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-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)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 CID155331404
Molecular FormulaC53H63FN8O7S
Molecular Weight975.20 g/mol
Exact Mass974.45
IUPAC Name[(3R,5S)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
SMILESCC(=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(F)c(-n3ccnc3)c2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1
InChIInChI=1S/C53H63FN8O7S/c1-32-13-14-40(48-34(3)59-69-36(48)5)25-44(32)61(41-19-20-43(54)45(26-41)60-23-21-55-30-60)22-11-10-12-24-67-29-47(64)58-50(53(7,8)9)52(66)62-28-42(68-37(6)63)27-46(62)51(65)57-33(2)38-15-17-39(18-16-38)49-35(4)56-31-70-49/h13-21,23,25-26,30-31,33,42,46,50H,10-12,22,24,27-29H2,1-9H3,(H,57,65)(H,58,64)/t33-,42+,46-,50+/m0/s1
InChIKeyHNFWHONMVWEJOE-PSBUARGCSA-N
XLogP9.29
TPSA174.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.20
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3R,5S)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)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-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)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 155331404) is [(3R,5S)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)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-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)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-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)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](NC(=O)COCCCCCN(c2ccc(F)c(-n3ccnc3)c2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1.
What is the InChIKey of [(3R,5S)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)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 HNFWHONMVWEJOE-PSBUARGCSA-N. The full InChI is InChI=1S/C53H63FN8O7S/c1-32-13-14-40(48-34(3)59-69-36(48)5)25-44(32)61(41-19-20-43(54)45(26-41)60-23-21-55-30-60)22-11-10-12-24-67-29-47(64)58-50(53(7,8)9)52(66)62-28-42(68-37(6)63)27-46(62)51(65)57-33(2)38-15-17-39(18-16-38)49-35(4)56-31-70-49/h13-21,23,25-26,30-31,33,42,46,50H,10-12,22,24,27-29H2,1-9H3,(H,57,65)(H,58,64)/t33-,42+,46-,50+/m0/s1.
What are the key properties of [(3R,5S)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)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-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)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 975.20 g/mol, XLogP of 9.29, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2S)-2-[[2-[5-(N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-fluoro-3-imidazol-1-ylanilino)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 155331404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).