benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate

C37H57NO7 — CID 131734629

IUPACbenzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate
SMILESCCCO[C@@H](CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)[C@@H](CCC(C)C)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C37H57NO7/c1-9-24-42-34(32(23-18-27(2)3)28(4)43-25-30-19-21-31(41-8)22-20-30)17-13-16-33(38-36(40)45-37(5,6)7)35(39)44-26-29-14-11-10-12-15-29/h10-12,14-15,19-22,27-28,32-34H,9,13,16-18,23-26H2,1-8H3,(H,38,40)/t28-,32-,33-,34-/m0/s1
InChIKeyIAAOXMBAPGQROZ-MTZHBSBLSA-N
MW627.86 g/mol
LogP8.25
Rot. Bonds20

About benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate

benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate (PubChem CID 131734629) has the molecular formula C37H57NO7 and a molecular weight of 627.86 g/mol. Its IUPAC name is benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate.

Molecular Properties

Compound Namebenzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate
PubChem CID131734629
Molecular FormulaC37H57NO7
Molecular Weight627.86 g/mol
Exact Mass627.41
IUPAC Namebenzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate
SMILESCCCO[C@@H](CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)[C@@H](CCC(C)C)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C37H57NO7/c1-9-24-42-34(32(23-18-27(2)3)28(4)43-25-30-19-21-31(41-8)22-20-30)17-13-16-33(38-36(40)45-37(5,6)7)35(39)44-26-29-14-11-10-12-15-29/h10-12,14-15,19-22,27-28,32-34H,9,13,16-18,23-26H2,1-8H3,(H,38,40)/t28-,32-,33-,34-/m0/s1
InChIKeyIAAOXMBAPGQROZ-MTZHBSBLSA-N
XLogP8.25
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.86
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate with MolForge

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Related Compounds

(Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid
CID 118194682
benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121460479
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
tert-butyl N-[(3S,7S,8S)-8-[(1S)-1-hydroxyethyl]-11-methyl-2-oxo-7-propoxydodecan-3-yl]carbamate;(2S,6S,7S)-7-[(1S)-1-hydroxyethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoic acid
CID 161131256
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
5-O-benzyl 1-O-(3-methylbutyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 70811241
[4-(nitrooxymethyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 59287481

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate?
The IUPAC name of benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate (CID 131734629) is benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate.
What is the SMILES notation for benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate?
The canonical SMILES for benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate is CCCO[C@@H](CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)[C@@H](CCC(C)C)[C@H](C)OCc1ccc(OC)cc1.
What is the InChIKey of benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate?
The InChIKey is IAAOXMBAPGQROZ-MTZHBSBLSA-N. The full InChI is InChI=1S/C37H57NO7/c1-9-24-42-34(32(23-18-27(2)3)28(4)43-25-30-19-21-31(41-8)22-20-30)17-13-16-33(38-36(40)45-37(5,6)7)35(39)44-26-29-14-11-10-12-15-29/h10-12,14-15,19-22,27-28,32-34H,9,13,16-18,23-26H2,1-8H3,(H,38,40)/t28-,32-,33-,34-/m0/s1.
What are the key properties of benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate?
benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate has a molecular weight of 627.86 g/mol, XLogP of 8.25, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate is sourced from PubChem (CID 131734629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).