3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid

C32H34N4O5S — CID 176920668

IUPAC3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
SMILESCCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc(CN)cc2C)C2=C(CCS2)C[C@H](C)O3)c(C(=O)O)n1
InChIInChI=1S/C32H34N4O5S/c1-4-10-34-31(38)26-8-6-21(28(35-26)32(39)40)22-15-27-24(29-20(9-11-42-29)13-18(3)41-27)14-23(22)30(37)36-25-7-5-19(16-33)12-17(25)2/h5-8,12,14-15,18H,4,9-11,13,16,33H2,1-3H3,(H,34,38)(H,36,37)(H,39,40)/t18-/m0/s1
InChIKeyMZRVQNAKYAEAGD-SFHVURJKSA-N
MW586.71 g/mol
LogP5.63
Rot. Bonds8

About 3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid

3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 176920668) has the molecular formula C32H34N4O5S and a molecular weight of 586.71 g/mol. Its IUPAC name is 3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID176920668
Molecular FormulaC32H34N4O5S
Molecular Weight586.71 g/mol
Exact Mass586.22
IUPAC Name3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
SMILESCCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc(CN)cc2C)C2=C(CCS2)C[C@H](C)O3)c(C(=O)O)n1
InChIInChI=1S/C32H34N4O5S/c1-4-10-34-31(38)26-8-6-21(28(35-26)32(39)40)22-15-27-24(29-20(9-11-42-29)13-18(3)41-27)14-23(22)30(37)36-25-7-5-19(16-33)12-17(25)2/h5-8,12,14-15,18H,4,9-11,13,16,33H2,1-3H3,(H,34,38)(H,36,37)(H,39,40)/t18-/m0/s1
InChIKeyMZRVQNAKYAEAGD-SFHVURJKSA-N
XLogP5.63
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid with MolForge

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Related Compounds

3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid
CID 176920489
3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid
CID 176920338
methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920013
ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate
CID 176920268
methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920125
methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920432
3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 176920674
1-[4-(aminomethyl)-2-methylphenyl]-3-ethylurea
CID 82507372
1-[5-(aminomethyl)-2-methylphenyl]-3-propylurea
CID 62104342
3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid
CID 176920216
4-N-(2,4-dimethylphenyl)-1-N-propylbenzene-1,4-dicarboxamide
CID 109042965
2-(aminomethyl)-N-[2-methyl-5-(propylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide
CID 131938011

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid (CID 176920668) is 3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid is CCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc(CN)cc2C)C2=C(CCS2)C[C@H](C)O3)c(C(=O)O)n1.
What is the InChIKey of 3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is MZRVQNAKYAEAGD-SFHVURJKSA-N. The full InChI is InChI=1S/C32H34N4O5S/c1-4-10-34-31(38)26-8-6-21(28(35-26)32(39)40)22-15-27-24(29-20(9-11-42-29)13-18(3)41-27)14-23(22)30(37)36-25-7-5-19(16-33)12-17(25)2/h5-8,12,14-15,18H,4,9-11,13,16,33H2,1-3H3,(H,34,38)(H,36,37)(H,39,40)/t18-/m0/s1.
What are the key properties of 3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid?
3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 586.71 g/mol, XLogP of 5.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 176920668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).