tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate

C31H54N2O5 — CID 142658400

IUPACtert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[C@H](Cc1ccc(C(C)(C)C)cc1O)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H54N2O5/c1-11-12-15-32-28(36)21(4)16-27(35)25(33-29(37)38-31(8,9)10)18-23(20(2)3)17-22-13-14-24(19-26(22)34)30(5,6)7/h13-14,19-21,23,25,27,34-35H,11-12,15-18H2,1-10H3,(H,32,36)(H,33,37)/t21-,23+,25+,27+/m1/s1
InChIKeyFBUSTCMHJBDJGF-FXAKWJDQSA-N
MW534.78 g/mol
LogP6.09
Rot. Bonds13

About tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate

tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate (PubChem CID 142658400) has the molecular formula C31H54N2O5 and a molecular weight of 534.78 g/mol. Its IUPAC name is tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
PubChem CID142658400
Molecular FormulaC31H54N2O5
Molecular Weight534.78 g/mol
Exact Mass534.40
IUPAC Nametert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[C@H](Cc1ccc(C(C)(C)C)cc1O)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H54N2O5/c1-11-12-15-32-28(36)21(4)16-27(35)25(33-29(37)38-31(8,9)10)18-23(20(2)3)17-22-13-14-24(19-26(22)34)30(5,6)7/h13-14,19-21,23,25,27,34-35H,11-12,15-18H2,1-10H3,(H,32,36)(H,33,37)/t21-,23+,25+,27+/m1/s1
InChIKeyFBUSTCMHJBDJGF-FXAKWJDQSA-N
XLogP6.09
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S,7S)-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865871
tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 54407826
(2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865841
tert-butyl N-[(2R,4S,5S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 54299838
(2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
CID 67802711
tert-butyl N-[(2R,4S,5S,7R)-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxo-7-[[(1-pyridin-2-ylindol-3-yl)oxycarbonylamino]methyl]nonan-5-yl]carbamate
CID 67752402
tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11846303
tert-butyl N-[(3S,5S,6S,8S)-3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 57320734
tert-butyl N-[3-[[(2-acetamidobenzoyl)amino]methyl]-8-(butylcarbamoyl)-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 19039476
tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-3-[[(2-formylbenzoyl)amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
CID 87931390
tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate
CID 69144566
tert-butyl 6-[3-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate
CID 11505612

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate (CID 142658400) is tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[C@H](Cc1ccc(C(C)(C)C)cc1O)C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate?
The InChIKey is FBUSTCMHJBDJGF-FXAKWJDQSA-N. The full InChI is InChI=1S/C31H54N2O5/c1-11-12-15-32-28(36)21(4)16-27(35)25(33-29(37)38-31(8,9)10)18-23(20(2)3)17-22-13-14-24(19-26(22)34)30(5,6)7/h13-14,19-21,23,25,27,34-35H,11-12,15-18H2,1-10H3,(H,32,36)(H,33,37)/t21-,23+,25+,27+/m1/s1.
What are the key properties of tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate?
tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate has a molecular weight of 534.78 g/mol, XLogP of 6.09, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate is sourced from PubChem (CID 142658400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).