tert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate

C104H118N12O20 — CID 46225933

IUPACtert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate
SMILESCC(C)(C)OC(=O)NCOCCOCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCOCCOCNC(=O)OC(C)(C)C)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCOCCOCNC(=O)OC(C)(C)C)cc5)c5nc(c(-c6ccc(C(=O)NCCOCCOCNC(=O)OC(C)(C)C)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C104H118N12O20/c1-101(2,3)133-97(121)109-61-129-57-53-125-49-45-105-93(117)69-37-29-65(30-38-69)81-85-73-21-13-15-23-75(73)87(113-85)82(66-31-39-70(40-32-66)94(118)106-46-50-126-54-58-130-62-110-98(122)134-102(4,5)6)89-77-25-17-19-27-79(77)91(115-89)84(68-35-43-72(44-36-68)96(120)108-48-52-128-56-60-132-64-112-100(124)136-104(10,11)12)92-80-28-20-18-26-78(80)90(116-92)83(88-76-24-16-14-22-74(76)86(81)114-88)67-33-41-71(42-34-67)95(119)107-47-51-127-55-59-131-63-111-99(123)135-103(7,8)9/h13-44,113,116H,45-64H2,1-12H3,(H,105,117)(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)/b85-81-,86-81-,87-82-,88-83-,89-82-,90-83-,91-84-,92-84-
InChIKeyVOCGECKZWSESGL-RBRXXVNJSA-N
MW1856.15 g/mol
LogP16.94
Rot. Bonds40

About tert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate

tert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate (PubChem CID 46225933) has the molecular formula C104H118N12O20 and a molecular weight of 1856.15 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate
PubChem CID46225933
Molecular FormulaC104H118N12O20
Molecular Weight1856.15 g/mol
Exact Mass1854.86
IUPAC Nametert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate
SMILESCC(C)(C)OC(=O)NCOCCOCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCOCCOCNC(=O)OC(C)(C)C)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCOCCOCNC(=O)OC(C)(C)C)cc5)c5nc(c(-c6ccc(C(=O)NCCOCCOCNC(=O)OC(C)(C)C)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C104H118N12O20/c1-101(2,3)133-97(121)109-61-129-57-53-125-49-45-105-93(117)69-37-29-65(30-38-69)81-85-73-21-13-15-23-75(73)87(113-85)82(66-31-39-70(40-32-66)94(118)106-46-50-126-54-58-130-62-110-98(122)134-102(4,5)6)89-77-25-17-19-27-79(77)91(115-89)84(68-35-43-72(44-36-68)96(120)108-48-52-128-56-60-132-64-112-100(124)136-104(10,11)12)92-80-28-20-18-26-78(80)90(116-92)83(88-76-24-16-14-22-74(76)86(81)114-88)67-33-41-71(42-34-67)95(119)107-47-51-127-55-59-131-63-111-99(123)135-103(7,8)9/h13-44,113,116H,45-64H2,1-12H3,(H,105,117)(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)/b85-81-,86-81-,87-82-,88-83-,89-82-,90-83-,91-84-,92-84-
InChIKeyVOCGECKZWSESGL-RBRXXVNJSA-N
XLogP16.94
TPSA400.92 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds40
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001856.15
LogP ≤ 516.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate (CID 46225933) is tert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate is CC(C)(C)OC(=O)NCOCCOCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCOCCOCNC(=O)OC(C)(C)C)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCOCCOCNC(=O)OC(C)(C)C)cc5)c5nc(c(-c6ccc(C(=O)NCCOCCOCNC(=O)OC(C)(C)C)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1.
What is the InChIKey of tert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate?
The InChIKey is VOCGECKZWSESGL-RBRXXVNJSA-N. The full InChI is InChI=1S/C104H118N12O20/c1-101(2,3)133-97(121)109-61-129-57-53-125-49-45-105-93(117)69-37-29-65(30-38-69)81-85-73-21-13-15-23-75(73)87(113-85)82(66-31-39-70(40-32-66)94(118)106-46-50-126-54-58-130-62-110-98(122)134-102(4,5)6)89-77-25-17-19-27-79(77)91(115-89)84(68-35-43-72(44-36-68)96(120)108-48-52-128-56-60-132-64-112-100(124)136-104(10,11)12)92-80-28-20-18-26-78(80)90(116-92)83(88-76-24-16-14-22-74(76)86(81)114-88)67-33-41-71(42-34-67)95(119)107-47-51-127-55-59-131-63-111-99(123)135-103(7,8)9/h13-44,113,116H,45-64H2,1-12H3,(H,105,117)(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)/b85-81-,86-81-,87-82-,88-83-,89-82-,90-83-,91-84-,92-84-.
What are the key properties of tert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate?
tert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate has a molecular weight of 1856.15 g/mol, XLogP of 16.94, 40 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[4-[11,20,29-tris[4-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methoxy]ethoxy]ethylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoyl]amino]ethoxy]ethoxymethyl]carbamate is sourced from PubChem (CID 46225933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).