CID 158872840

C25H35N5O5S2 — CID 158872840

IUPAC—
SMILESCCCC1(N(C)C(=O)OCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)CC1.S=S
InChIInChI=1S/C25H35N5O5.S2/c1-5-11-25(12-13-25)29(3)24(33)34-15-20-22(27-28-30(20)4)19-9-10-21(16(2)26-19)35-18-8-6-7-17(14-18)23(31)32;1-2/h9-10,17-18H,5-8,11-15H2,1-4H3,(H,31,32);/t17-,18-;/m0./s1
InChIKeyJCBFGVNQELHLDB-APTPAJQOSA-N
MW549.72 g/mol
LogP4.10
Rot. Bonds9

About CID 158872840

CID 158872840 (PubChem CID 158872840) has the molecular formula C25H35N5O5S2 and a molecular weight of 549.72 g/mol.

Molecular Properties

Compound NameCID 158872840
PubChem CID158872840
Molecular FormulaC25H35N5O5S2
Molecular Weight549.72 g/mol
Exact Mass549.21
IUPAC Name—
SMILESCCCC1(N(C)C(=O)OCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)CC1.S=S
InChIInChI=1S/C25H35N5O5.S2/c1-5-11-25(12-13-25)29(3)24(33)34-15-20-22(27-28-30(20)4)19-9-10-21(16(2)26-19)35-18-8-6-7-17(14-18)23(31)32;1-2/h9-10,17-18H,5-8,11-15H2,1-4H3,(H,31,32);/t17-,18-;/m0./s1
InChIKeyJCBFGVNQELHLDB-APTPAJQOSA-N
XLogP4.10
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

cis-(1S,3R)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;cis-(1R,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1R,3R)-3-[[2-methyl-6-[1-methyl-5-[[methyl(pentyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 163955599
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(1-ethylcyclopropyl)-N-methylcarbamate
CID 154936276
trans-(1S,3S)-3-[[6-[5-[[but-1-en-2-yl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146426439
potassium trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[methyl(propyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 165157869
trans-(1S,3S)-3-[[6-[5-[[hydroxy-[methyl(propyl)amino]methoxy]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166762760
3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684876
trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684979
trans-(1S,3S)-3-[[6-[5-[[2-fluoropropyl(methyl)amino]oxycarbonyloxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 172813829
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684986
trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146579639
(3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid
CID 164831229
trans-(1S,3S)-3-[[6-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 158580379

Frequently Asked Questions

What is the IUPAC name of CID 158872840?
The IUPAC name of CID 158872840 (CID 158872840) is not available.
What is the SMILES notation for CID 158872840?
The canonical SMILES for CID 158872840 is CCCC1(N(C)C(=O)OCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)CC1.S=S.
What is the InChIKey of CID 158872840?
The InChIKey is JCBFGVNQELHLDB-APTPAJQOSA-N. The full InChI is InChI=1S/C25H35N5O5.S2/c1-5-11-25(12-13-25)29(3)24(33)34-15-20-22(27-28-30(20)4)19-9-10-21(16(2)26-19)35-18-8-6-7-17(14-18)23(31)32;1-2/h9-10,17-18H,5-8,11-15H2,1-4H3,(H,31,32);/t17-,18-;/m0./s1.
What are the key properties of CID 158872840?
CID 158872840 has a molecular weight of 549.72 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158872840 is sourced from PubChem (CID 158872840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).