N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide

C40H46N2O5 — CID 70318050

IUPACN-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide
SMILESCc1ccc(OCCC(=O)NC(Cc2ccccc2)[C@@H](O)CC(NC(=O)c2cccc(Oc3ccccc3)c2)C2CCCCC2)cc1
InChIInChI=1S/C40H46N2O5/c1-29-20-22-33(23-21-29)46-25-24-39(44)41-37(26-30-12-5-2-6-13-30)38(43)28-36(31-14-7-3-8-15-31)42-40(45)32-16-11-19-35(27-32)47-34-17-9-4-10-18-34/h2,4-6,9-13,16-23,27,31,36-38,43H,3,7-8,14-15,24-26,28H2,1H3,(H,41,44)(H,42,45)/t36?,37?,38-/m0/s1
InChIKeyZCSLELNYMBHQGG-KLQRRAJASA-N
MW634.82 g/mol
LogP7.41
Rot. Bonds15

About N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide

N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide (PubChem CID 70318050) has the molecular formula C40H46N2O5 and a molecular weight of 634.82 g/mol. Its IUPAC name is N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide
PubChem CID70318050
Molecular FormulaC40H46N2O5
Molecular Weight634.82 g/mol
Exact Mass634.34
IUPAC NameN-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide
SMILESCc1ccc(OCCC(=O)NC(Cc2ccccc2)[C@@H](O)CC(NC(=O)c2cccc(Oc3ccccc3)c2)C2CCCCC2)cc1
InChIInChI=1S/C40H46N2O5/c1-29-20-22-33(23-21-29)46-25-24-39(44)41-37(26-30-12-5-2-6-13-30)38(43)28-36(31-14-7-3-8-15-31)42-40(45)32-16-11-19-35(27-32)47-34-17-9-4-10-18-34/h2,4-6,9-13,16-23,27,31,36-38,43H,3,7-8,14-15,24-26,28H2,1H3,(H,41,44)(H,42,45)/t36?,37?,38-/m0/s1
InChIKeyZCSLELNYMBHQGG-KLQRRAJASA-N
XLogP7.41
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide with MolForge

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Related Compounds

N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide
CID 70316954
N-(2-amino-1-cyclopropylethyl)-3-phenoxybenzamide
CID 86813866
N-(2-amino-1-cyclopentylethyl)-3-propoxybenzamide
CID 106737605
N-cyclopentyl-3-phenoxybenzamide
CID 2684460
(2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide
CID 15948846
[(3R)-3-cyclohexyl-3-[(3-propoxybenzoyl)amino]propyl] 3-propoxybenzoate
CID 97027974
N-(2-amino-1-cyclohexylethyl)-3-methoxybenzamide;hydrochloride
CID 119591989
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
CID 174135595
methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate
CID 70315327
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100629347
N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-methoxy-N-methylsulfonylanilino)benzamide
CID 10461757
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 59569801

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide?
The IUPAC name of N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide (CID 70318050) is N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide.
What is the SMILES notation for N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide?
The canonical SMILES for N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide is Cc1ccc(OCCC(=O)NC(Cc2ccccc2)[C@@H](O)CC(NC(=O)c2cccc(Oc3ccccc3)c2)C2CCCCC2)cc1.
What is the InChIKey of N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide?
The InChIKey is ZCSLELNYMBHQGG-KLQRRAJASA-N. The full InChI is InChI=1S/C40H46N2O5/c1-29-20-22-33(23-21-29)46-25-24-39(44)41-37(26-30-12-5-2-6-13-30)38(43)28-36(31-14-7-3-8-15-31)42-40(45)32-16-11-19-35(27-32)47-34-17-9-4-10-18-34/h2,4-6,9-13,16-23,27,31,36-38,43H,3,7-8,14-15,24-26,28H2,1H3,(H,41,44)(H,42,45)/t36?,37?,38-/m0/s1.
What are the key properties of N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide?
N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide has a molecular weight of 634.82 g/mol, XLogP of 7.41, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide is sourced from PubChem (CID 70318050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).