tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate

C69H93N9O13 — CID 129302787

IUPACtert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate
SMILESCOCCOCCOCCN1CCNC(=O)c2ccc(c(C)c2C)C(=O)NCCN(CCNC(=O)c2ccc(C(=O)NCCCCCNC(=O)OC(C)(C)C)c(OCc3ccccc3)c2OCc2ccccc2)CCNC(=O)c2ccc(c(C)c2C)C(=O)NCC1
InChIInChI=1S/C69H93N9O13/c1-48-50(3)56-24-22-54(48)62(79)71-30-35-77(36-31-72-63(80)55-23-25-57(51(4)49(55)2)65(82)74-34-39-78(38-33-73-64(56)81)40-41-87-44-45-88-43-42-86-8)37-32-75-67(84)59-27-26-58(66(83)70-28-16-11-17-29-76-68(85)91-69(5,6)7)60(89-46-52-18-12-9-13-19-52)61(59)90-47-53-20-14-10-15-21-53/h9-10,12-15,18-27H,11,16-17,28-47H2,1-8H3,(H,70,83)(H,71,79)(H,72,80)(H,73,81)(H,74,82)(H,75,84)(H,76,85)
InChIKeyFBMAQNRQYWDQFL-UHFFFAOYSA-N
MW1256.55 g/mol
LogP6.85
Rot. Bonds26

About tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate

tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate (PubChem CID 129302787) has the molecular formula C69H93N9O13 and a molecular weight of 1256.55 g/mol. Its IUPAC name is tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate
PubChem CID129302787
Molecular FormulaC69H93N9O13
Molecular Weight1256.55 g/mol
Exact Mass1255.69
IUPAC Nametert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate
SMILESCOCCOCCOCCN1CCNC(=O)c2ccc(c(C)c2C)C(=O)NCCN(CCNC(=O)c2ccc(C(=O)NCCCCCNC(=O)OC(C)(C)C)c(OCc3ccccc3)c2OCc2ccccc2)CCNC(=O)c2ccc(c(C)c2C)C(=O)NCC1
InChIInChI=1S/C69H93N9O13/c1-48-50(3)56-24-22-54(48)62(79)71-30-35-77(36-31-72-63(80)55-23-25-57(51(4)49(55)2)65(82)74-34-39-78(38-33-73-64(56)81)40-41-87-44-45-88-43-42-86-8)37-32-75-67(84)59-27-26-58(66(83)70-28-16-11-17-29-76-68(85)91-69(5,6)7)60(89-46-52-18-12-9-13-19-52)61(59)90-47-53-20-14-10-15-21-53/h9-10,12-15,18-27H,11,16-17,28-47H2,1-8H3,(H,70,83)(H,71,79)(H,72,80)(H,73,81)(H,74,82)(H,75,84)(H,76,85)
InChIKeyFBMAQNRQYWDQFL-UHFFFAOYSA-N
XLogP6.85
TPSA265.56 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001256.55
LogP ≤ 56.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[1-[20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]-3-[29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate
CID 122450572
tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate
CID 118137115
tert-butyl N-[2-[[5-[[5-[29-methyl-20-[2-(29-methyl-2,10,16,24-tetraoxo-30-phenylmethoxy-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl)ethyl]-2,10,16,24-tetraoxo-30-phenylmethoxy-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]carbamate
CID 160877138
tert-butyl N-[4-[1-[29,32-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]-3-[29,30-dibutoxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]propan-2-yl]oxybutyl]carbamate
CID 122458509
tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 129302795
tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate
CID 118446356
2-[[1-(2-methoxyethyl)-2-oxo-3-phenylmethoxypyridine-4-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 69383377
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate
CID 10506005
benzyl N-[2-(2-piperazin-1-ylethoxy)ethyl]carbamate
CID 138695504
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate (CID 129302787) is tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate is COCCOCCOCCN1CCNC(=O)c2ccc(c(C)c2C)C(=O)NCCN(CCNC(=O)c2ccc(C(=O)NCCCCCNC(=O)OC(C)(C)C)c(OCc3ccccc3)c2OCc2ccccc2)CCNC(=O)c2ccc(c(C)c2C)C(=O)NCC1.
What is the InChIKey of tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate?
The InChIKey is FBMAQNRQYWDQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H93N9O13/c1-48-50(3)56-24-22-54(48)62(79)71-30-35-77(36-31-72-63(80)55-23-25-57(51(4)49(55)2)65(82)74-34-39-78(38-33-73-64(56)81)40-41-87-44-45-88-43-42-86-8)37-32-75-67(84)59-27-26-58(66(83)70-28-16-11-17-29-76-68(85)91-69(5,6)7)60(89-46-52-18-12-9-13-19-52)61(59)90-47-53-20-14-10-15-21-53/h9-10,12-15,18-27H,11,16-17,28-47H2,1-8H3,(H,70,83)(H,71,79)(H,72,80)(H,73,81)(H,74,82)(H,75,84)(H,76,85).
What are the key properties of tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate?
tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate has a molecular weight of 1256.55 g/mol, XLogP of 6.85, 26 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate is sourced from PubChem (CID 129302787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).