methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate

C30H46N2O7 — CID 70315327

IUPACmethyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(CCCC1CCCCC1)C[C@H](O)C(Cc1ccccc1)NC(=O)CCC(=O)OC
InChIInChI=1S/C30H46N2O7/c1-38-29(36)18-16-27(34)31-24(15-9-14-22-10-5-3-6-11-22)21-26(33)25(20-23-12-7-4-8-13-23)32-28(35)17-19-30(37)39-2/h4,7-8,12-13,22,24-26,33H,3,5-6,9-11,14-21H2,1-2H3,(H,31,34)(H,32,35)/t24?,25?,26-/m0/s1
InChIKeyFDYBNAQAGFJGAD-WNMGUVTHSA-N
MW546.71 g/mol
LogP3.61
Rot. Bonds17

About methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate

methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate (PubChem CID 70315327) has the molecular formula C30H46N2O7 and a molecular weight of 546.71 g/mol. Its IUPAC name is methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate
PubChem CID70315327
Molecular FormulaC30H46N2O7
Molecular Weight546.71 g/mol
Exact Mass546.33
IUPAC Namemethyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(CCCC1CCCCC1)C[C@H](O)C(Cc1ccccc1)NC(=O)CCC(=O)OC
InChIInChI=1S/C30H46N2O7/c1-38-29(36)18-16-27(34)31-24(15-9-14-22-10-5-3-6-11-22)21-26(33)25(20-23-12-7-4-8-13-23)32-28(35)17-19-30(37)39-2/h4,7-8,12-13,22,24-26,33H,3,5-6,9-11,14-21H2,1-2H3,(H,31,34)(H,32,35)/t24?,25?,26-/m0/s1
InChIKeyFDYBNAQAGFJGAD-WNMGUVTHSA-N
XLogP3.61
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]-8-methyl-1-phenylnonan-5-yl]amino]-4-oxobutanoate
CID 73203539
N-[(6S)-1-cyclohexyl-6-hydroxy-7-[3-(4-methylphenoxy)propanoylamino]-8-phenyloctan-4-yl]-3-phenoxybenzamide
CID 70316954
methyl 4-[[(2S,3S,5S)-3-hydroxy-8-methyl-5-(oxane-4-carbonylamino)-1-phenylnonan-2-yl]amino]-4-oxobutanoate
CID 15948489
N-[(2S,3S,5S)-5-(3-cyclohexylpropyl)-3-hydroxy-7,10-dioxo-1-phenylundecan-2-yl]-5-hydroxy-4-oxopentanamide
CID 58359174
methyl 4-[[(2S,3S,5S)-3-hydroxy-5-(oxane-4-carbonylamino)-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoate
CID 25096372
N-[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 59132104
methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate
CID 54056429
4-[(2-cyclohexylacetyl)amino]-5-phenylpentanoic acid
CID 120546889
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide
CID 11350806
[(2S,3S)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87741183
methyl 4-[4-(1-chloro-4-cyclohexylbutyl)phenyl]butanoate
CID 10712884
tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate (CID 70315327) is methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)NC(CCCC1CCCCC1)C[C@H](O)C(Cc1ccccc1)NC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate?
The InChIKey is FDYBNAQAGFJGAD-WNMGUVTHSA-N. The full InChI is InChI=1S/C30H46N2O7/c1-38-29(36)18-16-27(34)31-24(15-9-14-22-10-5-3-6-11-22)21-26(33)25(20-23-12-7-4-8-13-23)32-28(35)17-19-30(37)39-2/h4,7-8,12-13,22,24-26,33H,3,5-6,9-11,14-21H2,1-2H3,(H,31,34)(H,32,35)/t24?,25?,26-/m0/s1.
What are the key properties of methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate?
methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate has a molecular weight of 546.71 g/mol, XLogP of 3.61, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 70315327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).