tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate

C31H44N2O6 — CID 152761289

IUPACtert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate
SMILESCCCC(C#N)(CCC[C@@H](Cc1ccc(OC)c(OC)c1)NC(=O)OC(C)(C)C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H44N2O6/c1-9-16-31(21-32,23-13-15-26(36-6)28(20-23)38-8)17-10-11-24(33-29(34)39-30(2,3)4)18-22-12-14-25(35-5)27(19-22)37-7/h12-15,19-20,24H,9-11,16-18H2,1-8H3,(H,33,34)/t24-,31?/m0/s1
InChIKeyKEPDMECFXHXYBN-ACXKHFGCSA-N
MW540.70 g/mol
LogP6.59
Rot. Bonds14

About tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate

tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate (PubChem CID 152761289) has the molecular formula C31H44N2O6 and a molecular weight of 540.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate
PubChem CID152761289
Molecular FormulaC31H44N2O6
Molecular Weight540.70 g/mol
Exact Mass540.32
IUPAC Nametert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate
SMILESCCCC(C#N)(CCC[C@@H](Cc1ccc(OC)c(OC)c1)NC(=O)OC(C)(C)C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H44N2O6/c1-9-16-31(21-32,23-13-15-26(36-6)28(20-23)38-8)17-10-11-24(33-29(34)39-30(2,3)4)18-22-12-14-25(35-5)27(19-22)37-7/h12-15,19-20,24H,9-11,16-18H2,1-8H3,(H,33,34)/t24-,31?/m0/s1
InChIKeyKEPDMECFXHXYBN-ACXKHFGCSA-N
XLogP6.59
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate
CID 70442204
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
(2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile
CID 94865428
2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile
CID 541654
5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 121301602
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 135255227
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881557
2-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-hydroxypentanoic acid
CID 83052448
methyl (2S)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10342355
tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate
CID 66741733
tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate
CID 97308678
[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 58139666

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate (CID 152761289) is tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate is CCCC(C#N)(CCC[C@@H](Cc1ccc(OC)c(OC)c1)NC(=O)OC(C)(C)C)c1ccc(OC)c(OC)c1.
What is the InChIKey of tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate?
The InChIKey is KEPDMECFXHXYBN-ACXKHFGCSA-N. The full InChI is InChI=1S/C31H44N2O6/c1-9-16-31(21-32,23-13-15-26(36-6)28(20-23)38-8)17-10-11-24(33-29(34)39-30(2,3)4)18-22-12-14-25(35-5)27(19-22)37-7/h12-15,19-20,24H,9-11,16-18H2,1-8H3,(H,33,34)/t24-,31?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate?
tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate has a molecular weight of 540.70 g/mol, XLogP of 6.59, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate is sourced from PubChem (CID 152761289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).