N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide

C39H45N3O6S — CID 133212764

IUPACN-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H45N3O6S/c1-29-17-19-33(20-18-29)42(49(45,46)36-23-21-34(47-2)22-24-36)28-38(43)41(27-31-13-10-16-35(25-31)48-3)37(26-30-11-6-4-7-12-30)39(44)40-32-14-8-5-9-15-32/h4,6-7,10-13,16-25,32,37H,5,8-9,14-15,26-28H2,1-3H3,(H,40,44)
InChIKeyHGHGKBRXGRXHCY-UHFFFAOYSA-N
MW683.87 g/mol
LogP6.30
Rot. Bonds14

About N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133212764) has the molecular formula C39H45N3O6S and a molecular weight of 683.87 g/mol. Its IUPAC name is N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133212764
Molecular FormulaC39H45N3O6S
Molecular Weight683.87 g/mol
Exact Mass683.30
IUPAC NameN-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H45N3O6S/c1-29-17-19-33(20-18-29)42(49(45,46)36-23-21-34(47-2)22-24-36)28-38(43)41(27-31-13-10-16-35(25-31)48-3)37(26-30-11-6-4-7-12-30)39(44)40-32-14-8-5-9-15-32/h4,6-7,10-13,16-25,32,37H,5,8-9,14-15,26-28H2,1-3H3,(H,40,44)
InChIKeyHGHGKBRXGRXHCY-UHFFFAOYSA-N
XLogP6.30
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.87
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261359
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212692
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125068402
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125070698
(2R)-N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125104196
2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175664
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125088190
(2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100587909
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125069924
(2S)-N-cyclopentyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100544635
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212765
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212753

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide (CID 133212764) is N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is HGHGKBRXGRXHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O6S/c1-29-17-19-33(20-18-29)42(49(45,46)36-23-21-34(47-2)22-24-36)28-38(43)41(27-31-13-10-16-35(25-31)48-3)37(26-30-11-6-4-7-12-30)39(44)40-32-14-8-5-9-15-32/h4,6-7,10-13,16-25,32,37H,5,8-9,14-15,26-28H2,1-3H3,(H,40,44).
What are the key properties of N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 683.87 g/mol, XLogP of 6.30, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133212764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).