N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

C27H37N3O5S — CID 125053396

IUPACN-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C27H37N3O5S/c1-21(27(32)28-23-13-7-8-14-23)29(20-22-11-5-4-6-12-22)26(31)17-10-18-30(36(3,33)34)24-15-9-16-25(19-24)35-2/h4-6,9,11-12,15-16,19,21,23H,7-8,10,13-14,17-18,20H2,1-3H3,(H,28,32)/t21-/m1/s1
InChIKeyGNVDHBWMIIHHSD-OAQYLSRUSA-N
MW515.68 g/mol
LogP3.72
Rot. Bonds12

About N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125053396) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID125053396
Molecular FormulaC27H37N3O5S
Molecular Weight515.68 g/mol
Exact Mass515.25
IUPAC NameN-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C27H37N3O5S/c1-21(27(32)28-23-13-7-8-14-23)29(20-22-11-5-4-6-12-22)26(31)17-10-18-30(36(3,33)34)24-15-9-16-25(19-24)35-2/h4-6,9,11-12,15-16,19,21,23H,7-8,10,13-14,17-18,20H2,1-3H3,(H,28,32)/t21-/m1/s1
InChIKeyGNVDHBWMIIHHSD-OAQYLSRUSA-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

Analyze N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide with MolForge

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Related Compounds

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100510656
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132625859
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132621506
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 133212891
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125058990
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100558929
N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125056160
4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 125051665
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125062690
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125060562
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100592882
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132626475

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (CID 125053396) is N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is COc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is GNVDHBWMIIHHSD-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-21(27(32)28-23-13-7-8-14-23)29(20-22-11-5-4-6-12-22)26(31)17-10-18-30(36(3,33)34)24-15-9-16-25(19-24)35-2/h4-6,9,11-12,15-16,19,21,23H,7-8,10,13-14,17-18,20H2,1-3H3,(H,28,32)/t21-/m1/s1.
What are the key properties of N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-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-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125053396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).