2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C29H35N3O4S2 — CID 3584987

IUPAC2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCOc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)Nc2ccc(SC)cc2)C2CC2)cc1OC
InChIInChI=1S/C29H35N3O4S2/c1-20-5-11-25(38-20)18-31(16-15-21-6-14-26(35-2)27(17-21)36-3)28(33)19-32(23-9-10-23)29(34)30-22-7-12-24(37-4)13-8-22/h5-8,11-14,17,23H,9-10,15-16,18-19H2,1-4H3,(H,30,34)
InChIKeyCTWPLEMDXHFCAQ-UHFFFAOYSA-N
MW553.75 g/mol
LogP6.06
Rot. Bonds12

About 2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3584987) has the molecular formula C29H35N3O4S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is 2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID3584987
Molecular FormulaC29H35N3O4S2
Molecular Weight553.75 g/mol
Exact Mass553.21
IUPAC Name2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCOc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)Nc2ccc(SC)cc2)C2CC2)cc1OC
InChIInChI=1S/C29H35N3O4S2/c1-20-5-11-25(38-20)18-31(16-15-21-6-14-26(35-2)27(17-21)36-3)28(33)19-32(23-9-10-23)29(34)30-22-7-12-24(37-4)13-8-22/h5-8,11-14,17,23H,9-10,15-16,18-19H2,1-4H3,(H,30,34)
InChIKeyCTWPLEMDXHFCAQ-UHFFFAOYSA-N
XLogP6.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4263488
2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3897964
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)carbamoyl-propylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3958735
2-[(2-bromophenyl)carbamoyl-cyclohexylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3505756
2-[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5038838
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4319578
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[oxolan-2-ylmethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide
CID 4319735
2-[cyclopropyl-[(3-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4575174
2-[(4-bromophenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3889916
ethyl 4-[[butyl-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
CID 3375521
2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4553266
2-[cyclohexylcarbamoyl(propyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4253980

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3584987) is 2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)Nc2ccc(SC)cc2)C2CC2)cc1OC.
What is the InChIKey of 2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is CTWPLEMDXHFCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S2/c1-20-5-11-25(38-20)18-31(16-15-21-6-14-26(35-2)27(17-21)36-3)28(33)19-32(23-9-10-23)29(34)30-22-7-12-24(37-4)13-8-22/h5-8,11-14,17,23H,9-10,15-16,18-19H2,1-4H3,(H,30,34).
What are the key properties of 2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 553.75 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3584987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).