(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide

C35H45N3O5S — CID 100508114

IUPAC(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C35H45N3O5S/c1-25(2)29-16-18-31(19-17-29)38(44(41,42)33-20-14-26(3)15-21-33)24-34(39)37(23-28-10-9-13-32(22-28)43-5)27(4)35(40)36-30-11-7-6-8-12-30/h9-10,13-22,25,27,30H,6-8,11-12,23-24H2,1-5H3,(H,36,40)/t27-/m0/s1
InChIKeyFFPWPGKKPDHHGV-MHZLTWQESA-N
MW619.83 g/mol
LogP6.19
Rot. Bonds12

About (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide

(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide (PubChem CID 100508114) has the molecular formula C35H45N3O5S and a molecular weight of 619.83 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
PubChem CID100508114
Molecular FormulaC35H45N3O5S
Molecular Weight619.83 g/mol
Exact Mass619.31
IUPAC Name(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C35H45N3O5S/c1-25(2)29-16-18-31(19-17-29)38(44(41,42)33-20-14-26(3)15-21-33)24-34(39)37(23-28-10-9-13-32(22-28)43-5)27(4)35(40)36-30-11-7-6-8-12-30/h9-10,13-22,25,27,30H,6-8,11-12,23-24H2,1-5H3,(H,36,40)/t27-/m0/s1
InChIKeyFFPWPGKKPDHHGV-MHZLTWQESA-N
XLogP6.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.83
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508041
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100509659
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125054764
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508003
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125088190
N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 132639124
N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 132633681
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637694
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132637680
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100550913
N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132641186
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125102869

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide (CID 100508114) is (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide is COc1cccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The InChIKey is FFPWPGKKPDHHGV-MHZLTWQESA-N. The full InChI is InChI=1S/C35H45N3O5S/c1-25(2)29-16-18-31(19-17-29)38(44(41,42)33-20-14-26(3)15-21-33)24-34(39)37(23-28-10-9-13-32(22-28)43-5)27(4)35(40)36-30-11-7-6-8-12-30/h9-10,13-22,25,27,30H,6-8,11-12,23-24H2,1-5H3,(H,36,40)/t27-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide has a molecular weight of 619.83 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100508114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).