methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate

C39H61N3O7SSi — CID 142672256

IUPACmethyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(NC(=O)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC(C)C)NC(=O)c2cccc(N(C)S(=O)(=O)Cc3ccccc3)c2)C1
InChIInChI=1S/C39H61N3O7SSi/c1-27(2)22-34(41-37(44)30-18-15-21-33(25-30)42(7)50(46,47)26-29-16-12-11-13-17-29)35(49-51(9,10)39(4,5)6)23-28(3)36(43)40-32-20-14-19-31(24-32)38(45)48-8/h11-13,15-18,21,25,27-28,31-32,34-35H,14,19-20,22-24,26H2,1-10H3,(H,40,43)(H,41,44)/t28-,31?,32?,34+,35+/m1/s1
InChIKeyMTLIXPSTVSZOLT-UZDHHTBASA-N
MW744.08 g/mol
LogP7.06
Rot. Bonds16

About methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate

methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate (PubChem CID 142672256) has the molecular formula C39H61N3O7SSi and a molecular weight of 744.08 g/mol. Its IUPAC name is methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate
PubChem CID142672256
Molecular FormulaC39H61N3O7SSi
Molecular Weight744.08 g/mol
Exact Mass743.40
IUPAC Namemethyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(NC(=O)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC(C)C)NC(=O)c2cccc(N(C)S(=O)(=O)Cc3ccccc3)c2)C1
InChIInChI=1S/C39H61N3O7SSi/c1-27(2)22-34(41-37(44)30-18-15-21-33(25-30)42(7)50(46,47)26-29-16-12-11-13-17-29)35(49-51(9,10)39(4,5)6)23-28(3)36(43)40-32-20-14-19-31(24-32)38(45)48-8/h11-13,15-18,21,25,27-28,31-32,34-35H,14,19-20,22-24,26H2,1-10H3,(H,40,43)(H,41,44)/t28-,31?,32?,34+,35+/m1/s1
InChIKeyMTLIXPSTVSZOLT-UZDHHTBASA-N
XLogP7.06
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.08
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate
CID 142672295
N-[(3S,4S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-3-[benzylsulfonyl(methyl)amino]benzamide
CID 11787097
4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
CID 11342951
N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide
CID 11158007
3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide
CID 86960926
3-amino-N-[8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-5-[benzylsulfonyl(methyl)amino]benzamide
CID 91057455
N-benzhydryl-3-[ethylsulfonyl(methyl)amino]benzamide
CID 100786033
cis-methyl (1S,3R)-3-[(3-chlorobenzoyl)amino]cyclohexane-1-carboxylate
CID 156759054
N-[(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-2-methyloct-6-en-4-yl]benzamide
CID 101494665
N-[(2S,3R)-4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide
CID 70346255
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
(2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid
CID 91448149

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate (CID 142672256) is methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCCC(NC(=O)[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC(C)C)NC(=O)c2cccc(N(C)S(=O)(=O)Cc3ccccc3)c2)C1.
What is the InChIKey of methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is MTLIXPSTVSZOLT-UZDHHTBASA-N. The full InChI is InChI=1S/C39H61N3O7SSi/c1-27(2)22-34(41-37(44)30-18-15-21-33(25-30)42(7)50(46,47)26-29-16-12-11-13-17-29)35(49-51(9,10)39(4,5)6)23-28(3)36(43)40-32-20-14-19-31(24-32)38(45)48-8/h11-13,15-18,21,25,27-28,31-32,34-35H,14,19-20,22-24,26H2,1-10H3,(H,40,43)(H,41,44)/t28-,31?,32?,34+,35+/m1/s1.
What are the key properties of methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate?
methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 744.08 g/mol, XLogP of 7.06, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 142672256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).