methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate

C30H38N4O5S2 — CID 70084549

IUPACmethyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate
SMILESCOC(=O)CCC1CCN(C(=O)[C@H](Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIInChI=1S/C30H38N4O5S2/c1-30(2)18-21-7-6-10-25(28(21)31-19-30)41(37,38)33-23(17-26-32-22-8-4-5-9-24(22)40-26)29(36)34-15-13-20(14-16-34)11-12-27(35)39-3/h4-10,20,23,31,33H,11-19H2,1-3H3/t23-/m0/s1
InChIKeyBCKLSDCUXMFFJI-QHCPKHFHSA-N
MW598.79 g/mol
LogP4.37
Rot. Bonds9

About methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate

methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate (PubChem CID 70084549) has the molecular formula C30H38N4O5S2 and a molecular weight of 598.79 g/mol. Its IUPAC name is methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate
PubChem CID70084549
Molecular FormulaC30H38N4O5S2
Molecular Weight598.79 g/mol
Exact Mass598.23
IUPAC Namemethyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate
SMILESCOC(=O)CCC1CCN(C(=O)[C@H](Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIInChI=1S/C30H38N4O5S2/c1-30(2)18-21-7-6-10-25(28(21)31-19-30)41(37,38)33-23(17-26-32-22-8-4-5-9-24(22)40-26)29(36)34-15-13-20(14-16-34)11-12-27(35)39-3/h4-10,20,23,31,33H,11-19H2,1-3H3/t23-/m0/s1
InChIKeyBCKLSDCUXMFFJI-QHCPKHFHSA-N
XLogP4.37
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate (CID 70084549) is methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate is COC(=O)CCC1CCN(C(=O)[C@H](Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1.
What is the InChIKey of methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate?
The InChIKey is BCKLSDCUXMFFJI-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H38N4O5S2/c1-30(2)18-21-7-6-10-25(28(21)31-19-30)41(37,38)33-23(17-26-32-22-8-4-5-9-24(22)40-26)29(36)34-15-13-20(14-16-34)11-12-27(35)39-3/h4-10,20,23,31,33H,11-19H2,1-3H3/t23-/m0/s1.
What are the key properties of methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate?
methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate has a molecular weight of 598.79 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(2S)-3-(1,3-benzothiazol-2-yl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 70084549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).