tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate

C38H69N3O8Si — CID 162163600

IUPACtert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate
SMILESCOCCCOc1cc(C[C@H](CC[C@H]([C@H](NC(=O)OC(C)(C)C)[C@@](C)(O[SiH](C)C)C(=O)NCCCC(N)=O)C(C)(C)C)C(C)C)ccc1OC
InChIInChI=1S/C38H69N3O8Si/c1-26(2)28(24-27-17-20-30(46-11)31(25-27)47-23-15-22-45-10)18-19-29(36(3,4)5)33(41-35(44)48-37(6,7)8)38(9,49-50(12)13)34(43)40-21-14-16-32(39)42/h17,20,25-26,28-29,33,50H,14-16,18-19,21-24H2,1-13H3,(H2,39,42)(H,40,43)(H,41,44)/t28-,29+,33-,38+/m0/s1
InChIKeyZMVAXQTURGLWRS-QKGLTYJTSA-N
MW724.07 g/mol
LogP6.40
Rot. Bonds22

About tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate

tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate (PubChem CID 162163600) has the molecular formula C38H69N3O8Si and a molecular weight of 724.07 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate
PubChem CID162163600
Molecular FormulaC38H69N3O8Si
Molecular Weight724.07 g/mol
Exact Mass723.49
IUPAC Nametert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate
SMILESCOCCCOc1cc(C[C@H](CC[C@H]([C@H](NC(=O)OC(C)(C)C)[C@@](C)(O[SiH](C)C)C(=O)NCCCC(N)=O)C(C)(C)C)C(C)C)ccc1OC
InChIInChI=1S/C38H69N3O8Si/c1-26(2)28(24-27-17-20-30(46-11)31(25-27)47-23-15-22-45-10)18-19-29(36(3,4)5)33(41-35(44)48-37(6,7)8)38(9,49-50(12)13)34(43)40-21-14-16-32(39)42/h17,20,25-26,28-29,33,50H,14-16,18-19,21-24H2,1-13H3,(H2,39,42)(H,40,43)(H,41,44)/t28-,29+,33-,38+/m0/s1
InChIKeyZMVAXQTURGLWRS-QKGLTYJTSA-N
XLogP6.40
TPSA147.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.07
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate with MolForge

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Related Compounds

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
tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 23625961
(2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 91573888
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate
CID 96866245
ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 67721975
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 11590225
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
CID 68775665
tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate
CID 90873801
(5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid
CID 66821707
4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 143806313
tert-butyl N-[(3S,5S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 70837904
[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea
CID 123390795

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate (CID 162163600) is tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate is COCCCOc1cc(C[C@H](CC[C@H]([C@H](NC(=O)OC(C)(C)C)[C@@](C)(O[SiH](C)C)C(=O)NCCCC(N)=O)C(C)(C)C)C(C)C)ccc1OC.
What is the InChIKey of tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate?
The InChIKey is ZMVAXQTURGLWRS-QKGLTYJTSA-N. The full InChI is InChI=1S/C38H69N3O8Si/c1-26(2)28(24-27-17-20-30(46-11)31(25-27)47-23-15-22-45-10)18-19-29(36(3,4)5)33(41-35(44)48-37(6,7)8)38(9,49-50(12)13)34(43)40-21-14-16-32(39)42/h17,20,25-26,28-29,33,50H,14-16,18-19,21-24H2,1-13H3,(H2,39,42)(H,40,43)(H,41,44)/t28-,29+,33-,38+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate?
tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate has a molecular weight of 724.07 g/mol, XLogP of 6.40, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate is sourced from PubChem (CID 162163600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).