(2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide

C35H35F2N5O3S — CID 123553359

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide
SMILESCC=C(/C=N/C)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCCc2nc(-c3ccc(F)cc3)sc21
InChIInChI=1S/C35H35F2N5O3S/c1-4-21(16-38-3)23-10-13-30-26(14-23)27(20(2)43)18-41(30)19-32(44)42-17-25(37)15-31(42)34(45)39-28-6-5-7-29-33(28)46-35(40-29)22-8-11-24(36)12-9-22/h4,8-14,16,18,25,28,31H,5-7,15,17,19H2,1-3H3,(H,39,45)/b21-4?,38-16+/t25-,28?,31+/m1/s1
InChIKeyHKPDVHBHDFONQU-ZRRBEAPFSA-N
MW643.76 g/mol
LogP6.34
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide (PubChem CID 123553359) has the molecular formula C35H35F2N5O3S and a molecular weight of 643.76 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide
PubChem CID123553359
Molecular FormulaC35H35F2N5O3S
Molecular Weight643.76 g/mol
Exact Mass643.24
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide
SMILESCC=C(/C=N/C)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCCc2nc(-c3ccc(F)cc3)sc21
InChIInChI=1S/C35H35F2N5O3S/c1-4-21(16-38-3)23-10-13-30-26(14-23)27(20(2)43)18-41(30)19-32(44)42-17-25(37)15-31(42)34(45)39-28-6-5-7-29-33(28)46-35(40-29)22-8-11-24(36)12-9-22/h4,8-14,16,18,25,28,31H,5-7,15,17,19H2,1-3H3,(H,39,45)/b21-4?,38-16+/t25-,28?,31+/m1/s1
InChIKeyHKPDVHBHDFONQU-ZRRBEAPFSA-N
XLogP6.34
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide (CID 123553359) is (2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide is CC=C(/C=N/C)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCCc2nc(-c3ccc(F)cc3)sc21.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide?
The InChIKey is HKPDVHBHDFONQU-ZRRBEAPFSA-N. The full InChI is InChI=1S/C35H35F2N5O3S/c1-4-21(16-38-3)23-10-13-30-26(14-23)27(20(2)43)18-41(30)19-32(44)42-17-25(37)15-31(42)34(45)39-28-6-5-7-29-33(28)46-35(40-29)22-8-11-24(36)12-9-22/h4,8-14,16,18,25,28,31H,5-7,15,17,19H2,1-3H3,(H,39,45)/b21-4?,38-16+/t25-,28?,31+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide has a molecular weight of 643.76 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(1-methyliminobut-2-en-2-yl)indol-1-yl]acetyl]-4-fluoro-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123553359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).