N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide

C27H37N3O5S — CID 132621506

IUPACN-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
SMILESCOc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C27H37N3O5S/c1-21(27(32)28-23-10-7-8-11-23)29(20-22-15-17-25(35-2)18-16-22)26(31)14-9-19-30(36(3,33)34)24-12-5-4-6-13-24/h4-6,12-13,15-18,21,23H,7-11,14,19-20H2,1-3H3,(H,28,32)
InChIKeyPQBNNNQYCUESFL-UHFFFAOYSA-N
MW515.68 g/mol
LogP3.72
Rot. Bonds12

About N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide

N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide (PubChem CID 132621506) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
PubChem CID132621506
Molecular FormulaC27H37N3O5S
Molecular Weight515.68 g/mol
Exact Mass515.25
IUPAC NameN-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
SMILESCOc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C27H37N3O5S/c1-21(27(32)28-23-10-7-8-11-23)29(20-22-15-17-25(35-2)18-16-22)26(31)14-9-19-30(36(3,33)34)24-12-5-4-6-13-24/h4-6,12-13,15-18,21,23H,7-11,14,19-20H2,1-3H3,(H,28,32)
InChIKeyPQBNNNQYCUESFL-UHFFFAOYSA-N
XLogP3.72
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133175537
N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125053396
4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 125051665
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100510656
N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125048413
(2S)-N-cyclohexyl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600368
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125059040
N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132944108
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133254821
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125075415
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100621562
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 100515988

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide (CID 132621506) is N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide is COc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
The InChIKey is PQBNNNQYCUESFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-21(27(32)28-23-10-7-8-11-23)29(20-22-15-17-25(35-2)18-16-22)26(31)14-9-19-30(36(3,33)34)24-12-5-4-6-13-24/h4-6,12-13,15-18,21,23H,7-11,14,19-20H2,1-3H3,(H,28,32).
What are the key properties of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide has a molecular weight of 515.68 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132621506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).