2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate

C30H38ClN5O5S — CID 54396865

IUPAC2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate
SMILESCC(=O)OCCC1CCN(C(=O)[C@H](Cc2nc3ccccc3[nH]2)NS(=O)(=O)c2cc(Cl)cc3c2NCC(C)(C)C3)CC1
InChIInChI=1S/C30H38ClN5O5S/c1-19(37)41-13-10-20-8-11-36(12-9-20)29(38)25(16-27-33-23-6-4-5-7-24(23)34-27)35-42(39,40)26-15-22(31)14-21-17-30(2,3)18-32-28(21)26/h4-7,14-15,20,25,32,35H,8-13,16-18H2,1-3H3,(H,33,34)/t25-/m0/s1
InChIKeyVKPHEXGEGVCIGB-VWLOTQADSA-N
MW616.18 g/mol
LogP4.29
Rot. Bonds9

About 2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate

2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate (PubChem CID 54396865) has the molecular formula C30H38ClN5O5S and a molecular weight of 616.18 g/mol. Its IUPAC name is 2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate
PubChem CID54396865
Molecular FormulaC30H38ClN5O5S
Molecular Weight616.18 g/mol
Exact Mass615.23
IUPAC Name2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate
SMILESCC(=O)OCCC1CCN(C(=O)[C@H](Cc2nc3ccccc3[nH]2)NS(=O)(=O)c2cc(Cl)cc3c2NCC(C)(C)C3)CC1
InChIInChI=1S/C30H38ClN5O5S/c1-19(37)41-13-10-20-8-11-36(12-9-20)29(38)25(16-27-33-23-6-4-5-7-24(23)34-27)35-42(39,40)26-15-22(31)14-21-17-30(2,3)18-32-28(21)26/h4-7,14-15,20,25,32,35H,8-13,16-18H2,1-3H3,(H,33,34)/t25-/m0/s1
InChIKeyVKPHEXGEGVCIGB-VWLOTQADSA-N
XLogP4.29
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.18
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?
The IUPAC name of 2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate (CID 54396865) is 2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate.
What is the SMILES notation for 2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?
The canonical SMILES for 2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate is CC(=O)OCCC1CCN(C(=O)[C@H](Cc2nc3ccccc3[nH]2)NS(=O)(=O)c2cc(Cl)cc3c2NCC(C)(C)C3)CC1.
What is the InChIKey of 2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?
The InChIKey is VKPHEXGEGVCIGB-VWLOTQADSA-N. The full InChI is InChI=1S/C30H38ClN5O5S/c1-19(37)41-13-10-20-8-11-36(12-9-20)29(38)25(16-27-33-23-6-4-5-7-24(23)34-27)35-42(39,40)26-15-22(31)14-21-17-30(2,3)18-32-28(21)26/h4-7,14-15,20,25,32,35H,8-13,16-18H2,1-3H3,(H,33,34)/t25-/m0/s1.
What are the key properties of 2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?
2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate has a molecular weight of 616.18 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-3-(1H-benzimidazol-2-yl)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate is sourced from PubChem (CID 54396865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).