tert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate

C42H63N3O4 — CID 145395898

IUPACtert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
SMILESCCN/C(C)=C/C(C)=C(\C=C(\C)CC)C(=O)N(CCC(C)CC)c1cccc(COC(CCN(C)C(=O)OC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C42H63N3O4/c1-12-31(4)23-26-45(40(46)38(27-32(5)13-2)33(6)28-34(7)43-14-3)37-22-18-19-35(29-37)30-48-39(36-20-16-15-17-21-36)24-25-44(11)41(47)49-42(8,9)10/h15-22,27-29,31,39,43H,12-14,23-26,30H2,1-11H3/b32-27-,34-28+,38-33+
InChIKeyPHQQYDJRYLHJNG-XUFYGCGPSA-N
MW673.98 g/mol
LogP10.16
Rot. Bonds18

About tert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate

tert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate (PubChem CID 145395898) has the molecular formula C42H63N3O4 and a molecular weight of 673.98 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
PubChem CID145395898
Molecular FormulaC42H63N3O4
Molecular Weight673.98 g/mol
Exact Mass673.48
IUPAC Nametert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
SMILESCCN/C(C)=C/C(C)=C(\C=C(\C)CC)C(=O)N(CCC(C)CC)c1cccc(COC(CCN(C)C(=O)OC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C42H63N3O4/c1-12-31(4)23-26-45(40(46)38(27-32(5)13-2)33(6)28-34(7)43-14-3)37-22-18-19-35(29-37)30-48-39(36-20-16-15-17-21-36)24-25-44(11)41(47)49-42(8,9)10/h15-22,27-29,31,39,43H,12-14,23-26,30H2,1-11H3/b32-27-,34-28+,38-33+
InChIKeyPHQQYDJRYLHJNG-XUFYGCGPSA-N
XLogP10.16
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.98
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[3-[acetyl(benzyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
CID 155662008
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CID 145395788
tert-butyl N-methyl-N-[2-[3-[[methyl(3-methylpentyl)amino]methyl]phenoxy]-2-phenylethyl]carbamate
CID 145395929
tert-butyl N-[3-[3-[benzoyl(methyl)amino]phenoxy]-3-phenylpropyl]-N-methylcarbamate
CID 151258384
(Z,2E)-2-[1-[(N-ethyl-C-methylcarbonimidoyl)amino]ethylidene]-4-methyl-N-[3-[3-methyl-1-[methyl(2-phenylethyl)amino]butan-2-yl]oxyphenyl]-N-(3-methylpentyl)hex-3-enamide
CID 146420125
N-methyl-N-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]benzamide
CID 138559988
tert-butyl N-[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-N-methylcarbamate
CID 142700885
tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
CID 138633001
tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate
CID 175033495
[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid
CID 67299136
tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111665115
tert-butyl N-(3-ethylphenyl)-N-methylcarbamate
CID 167076497

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate (CID 145395898) is tert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate is CCN/C(C)=C/C(C)=C(\C=C(\C)CC)C(=O)N(CCC(C)CC)c1cccc(COC(CCN(C)C(=O)OC(C)(C)C)c2ccccc2)c1.
What is the InChIKey of tert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate?
The InChIKey is PHQQYDJRYLHJNG-XUFYGCGPSA-N. The full InChI is InChI=1S/C42H63N3O4/c1-12-31(4)23-26-45(40(46)38(27-32(5)13-2)33(6)28-34(7)43-14-3)37-22-18-19-35(29-37)30-48-39(36-20-16-15-17-21-36)24-25-44(11)41(47)49-42(8,9)10/h15-22,27-29,31,39,43H,12-14,23-26,30H2,1-11H3/b32-27-,34-28+,38-33+.
What are the key properties of tert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate?
tert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate has a molecular weight of 673.98 g/mol, XLogP of 10.16, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[[(2E,4E)-5-(ethylamino)-3-methyl-2-[(Z)-2-methylbut-1-enyl]hexa-2,4-dienoyl]-(3-methylpentyl)amino]phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate is sourced from PubChem (CID 145395898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).