tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate

C46H74N4O8 — CID 11094031

IUPACtert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate
SMILESCOc1ccccc1CN(CCCCCCCCN(Cc1ccccc1OC)C(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C46H74N4O8/c1-45(2,3)57-43(53)47-31-21-13-15-29-41(51)49(35-37-25-17-19-27-39(37)55-7)33-23-11-9-10-12-24-34-50(36-38-26-18-20-28-40(38)56-8)42(52)30-16-14-22-32-48-44(54)58-46(4,5)6/h17-20,25-28H,9-16,21-24,29-36H2,1-8H3,(H,47,53)(H,48,54)
InChIKeyMRFDBNVIACLTGF-UHFFFAOYSA-N
MW811.12 g/mol
LogP9.57
Rot. Bonds27

About tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate (PubChem CID 11094031) has the molecular formula C46H74N4O8 and a molecular weight of 811.12 g/mol. Its IUPAC name is tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate
PubChem CID11094031
Molecular FormulaC46H74N4O8
Molecular Weight811.12 g/mol
Exact Mass810.55
IUPAC Nametert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate
SMILESCOc1ccccc1CN(CCCCCCCCN(Cc1ccccc1OC)C(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C46H74N4O8/c1-45(2,3)57-43(53)47-31-21-13-15-29-41(51)49(35-37-25-17-19-27-39(37)55-7)33-23-11-9-10-12-24-34-50(36-38-26-18-20-28-40(38)56-8)42(52)30-16-14-22-32-48-44(54)58-46(4,5)6/h17-20,25-28H,9-16,21-24,29-36H2,1-8H3,(H,47,53)(H,48,54)
InChIKeyMRFDBNVIACLTGF-UHFFFAOYSA-N
XLogP9.57
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.12
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[8-(dibutylamino)-8-oxooctyl]carbamate
CID 54265387
6-acetamido-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)hexanamide
CID 55332875
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate
CID 42707860
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 135383578
tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate
CID 103781077
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
CID 102544236
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111338669
tert-butyl N-[2-[2-[[2-(2-methoxyphenyl)acetyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 108916244
3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(3-methoxypropyl)propanamide
CID 113119718

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate (CID 11094031) is tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate is COc1ccccc1CN(CCCCCCCCN(Cc1ccccc1OC)C(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)CCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate?
The InChIKey is MRFDBNVIACLTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74N4O8/c1-45(2,3)57-43(53)47-31-21-13-15-29-41(51)49(35-37-25-17-19-27-39(37)55-7)33-23-11-9-10-12-24-34-50(36-38-26-18-20-28-40(38)56-8)42(52)30-16-14-22-32-48-44(54)58-46(4,5)6/h17-20,25-28H,9-16,21-24,29-36H2,1-8H3,(H,47,53)(H,48,54).
What are the key properties of tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate?
tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate has a molecular weight of 811.12 g/mol, XLogP of 9.57, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 11094031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).