N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide

C43H52N2O5 — CID 70316954

IUPACN-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide
SMILESCc1ccc(OCCC(=O)NC(Cc2ccccc2)[C@@H](O)CC(CCCC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C43H52N2O5/c1-32-23-25-37(26-24-32)49-28-27-42(47)45-40(29-34-15-7-3-8-16-34)41(46)31-36(19-11-17-33-13-5-2-6-14-33)44-43(48)35-18-12-22-39(30-35)50-38-20-9-4-10-21-38/h3-4,7-10,12,15-16,18,20-26,30,33,36,40-41,46H,2,5-6,11,13-14,17,19,27-29,31H2,1H3,(H,44,48)(H,45,47)/t36?,40?,41-/m0/s1
InChIKeyUUOCXMXJPMSPIZ-AWJNOIJUSA-N
MW676.90 g/mol
LogP8.58
Rot. Bonds18

About N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide

N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide (PubChem CID 70316954) has the molecular formula C43H52N2O5 and a molecular weight of 676.90 g/mol. Its IUPAC name is N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide
PubChem CID70316954
Molecular FormulaC43H52N2O5
Molecular Weight676.90 g/mol
Exact Mass676.39
IUPAC NameN-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide
SMILESCc1ccc(OCCC(=O)NC(Cc2ccccc2)[C@@H](O)CC(CCCC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C43H52N2O5/c1-32-23-25-37(26-24-32)49-28-27-42(47)45-40(29-34-15-7-3-8-16-34)41(46)31-36(19-11-17-33-13-5-2-6-14-33)44-43(48)35-18-12-22-39(30-35)50-38-20-9-4-10-21-38/h3-4,7-10,12,15-16,18,20-26,30,33,36,40-41,46H,2,5-6,11,13-14,17,19,27-29,31H2,1H3,(H,44,48)(H,45,47)/t36?,40?,41-/m0/s1
InChIKeyUUOCXMXJPMSPIZ-AWJNOIJUSA-N
XLogP8.58
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.90
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1-cyclohexyl-3-hydroxy-4-[3-(4-methylphenoxy)propanoylamino]-5-phenylpentyl]-3-phenoxybenzamide
CID 70318050
methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate
CID 70315327
N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide
CID 58359174
(2S)-5-cyclohexyl-2-[(3-methylbenzoyl)amino]pentanoic acid
CID 58700147
N-pentan-3-yl-3-phenoxybenzamide
CID 2442055
N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide
CID 91222410
[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
CID 69007970
(2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid
CID 66912825
(2S)-N-(3-cyclopentylpropyl)-2-[(3-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 58843180
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
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
N-cyclopentyl-3-phenoxybenzamide
CID 2684460

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide?
The IUPAC name of N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide (CID 70316954) is N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide.
What is the SMILES notation for N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide?
The canonical SMILES for N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide is Cc1ccc(OCCC(=O)NC(Cc2ccccc2)[C@@H](O)CC(CCCC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide?
The InChIKey is UUOCXMXJPMSPIZ-AWJNOIJUSA-N. The full InChI is InChI=1S/C43H52N2O5/c1-32-23-25-37(26-24-32)49-28-27-42(47)45-40(29-34-15-7-3-8-16-34)41(46)31-36(19-11-17-33-13-5-2-6-14-33)44-43(48)35-18-12-22-39(30-35)50-38-20-9-4-10-21-38/h3-4,7-10,12,15-16,18,20-26,30,33,36,40-41,46H,2,5-6,11,13-14,17,19,27-29,31H2,1H3,(H,44,48)(H,45,47)/t36?,40?,41-/m0/s1.
What are the key properties of N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide?
N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide has a molecular weight of 676.90 g/mol, XLogP of 8.58, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide is sourced from PubChem (CID 70316954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).