N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide

C37H43FN6O5S — CID 166156683

IUPACN-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide
SMILESC[C@@H]1CN(C(=O)[C@@H](NC(=O)c2cc3c(F)cccc3[nH]2)C(C)(C)C)[C@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)C1(C)C
InChIInChI=1S/C37H43FN6O5S/c1-19-18-44(35(49)29(36(2,3)4)43-32(47)26-17-21-22(38)10-9-12-23(21)40-26)30(37(19,5)6)33(48)41-25(16-20-14-15-39-31(20)46)28(45)34-42-24-11-7-8-13-27(24)50-34/h7-13,17,19-20,25,29-30,40H,14-16,18H2,1-6H3,(H,39,46)(H,41,48)(H,43,47)/t19-,20+,25+,29-,30-/m1/s1
InChIKeyRNDINJYZNNCCBK-CCCWDLMFSA-N
MW702.85 g/mol
LogP4.83
Rot. Bonds9

About N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide

N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide (PubChem CID 166156683) has the molecular formula C37H43FN6O5S and a molecular weight of 702.85 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide
PubChem CID166156683
Molecular FormulaC37H43FN6O5S
Molecular Weight702.85 g/mol
Exact Mass702.30
IUPAC NameN-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide
SMILESC[C@@H]1CN(C(=O)[C@@H](NC(=O)c2cc3c(F)cccc3[nH]2)C(C)(C)C)[C@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)C1(C)C
InChIInChI=1S/C37H43FN6O5S/c1-19-18-44(35(49)29(36(2,3)4)43-32(47)26-17-21-22(38)10-9-12-23(21)40-26)30(37(19,5)6)33(48)41-25(16-20-14-15-39-31(20)46)28(45)34-42-24-11-7-8-13-27(24)50-34/h7-13,17,19-20,25,29-30,40H,14-16,18H2,1-6H3,(H,39,46)(H,41,48)(H,43,47)/t19-,20+,25+,29-,30-/m1/s1
InChIKeyRNDINJYZNNCCBK-CCCWDLMFSA-N
XLogP4.83
TPSA153.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.85
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide (CID 166156683) is N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide is C[C@@H]1CN(C(=O)[C@@H](NC(=O)c2cc3c(F)cccc3[nH]2)C(C)(C)C)[C@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)C1(C)C.
What is the InChIKey of N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide?
The InChIKey is RNDINJYZNNCCBK-CCCWDLMFSA-N. The full InChI is InChI=1S/C37H43FN6O5S/c1-19-18-44(35(49)29(36(2,3)4)43-32(47)26-17-21-22(38)10-9-12-23(21)40-26)30(37(19,5)6)33(48)41-25(16-20-14-15-39-31(20)46)28(45)34-42-24-11-7-8-13-27(24)50-34/h7-13,17,19-20,25,29-30,40H,14-16,18H2,1-6H3,(H,39,46)(H,41,48)(H,43,47)/t19-,20+,25+,29-,30-/m1/s1.
What are the key properties of N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide?
N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide has a molecular weight of 702.85 g/mol, XLogP of 4.83, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 166156683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).