N-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide

C84H86N12O12 — CID 46225934

IUPACN-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide
SMILESNCOCCOCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCOCCOCN)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCOCCOCN)cc5)c5nc(c(-c6ccc(C(=O)NCCOCCOCN)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C84H86N12O12/c85-49-105-45-41-101-37-33-89-81(97)57-25-17-53(18-26-57)69-73-61-9-1-2-10-62(61)74(93-73)70(54-19-27-58(28-20-54)82(98)90-34-38-102-42-46-106-50-86)76-65-13-5-6-14-66(65)78(95-76)72(56-23-31-60(32-24-56)84(100)92-36-40-104-44-48-108-52-88)80-68-16-8-7-15-67(68)79(96-80)71(77-64-12-4-3-11-63(64)75(69)94-77)55-21-29-59(30-22-55)83(99)91-35-39-103-43-47-107-51-87/h1-32,93,96H,33-52,85-88H2,(H,89,97)(H,90,98)(H,91,99)(H,92,100)/b73-69-,74-70-,75-69-,76-70-,77-71-,78-72-,79-71-,80-72-
InChIKeyVYYKNSYTBVPYHT-YAEBRWOUSA-N
MW1455.68 g/mol
LogP10.67
Rot. Bonds36

About N-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide

N-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide (PubChem CID 46225934) has the molecular formula C84H86N12O12 and a molecular weight of 1455.68 g/mol. Its IUPAC name is N-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide.

Molecular Properties

Compound NameN-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide
PubChem CID46225934
Molecular FormulaC84H86N12O12
Molecular Weight1455.68 g/mol
Exact Mass1454.65
IUPAC NameN-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide
SMILESNCOCCOCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCOCCOCN)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCOCCOCN)cc5)c5nc(c(-c6ccc(C(=O)NCCOCCOCN)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C84H86N12O12/c85-49-105-45-41-101-37-33-89-81(97)57-25-17-53(18-26-57)69-73-61-9-1-2-10-62(61)74(93-73)70(54-19-27-58(28-20-54)82(98)90-34-38-102-42-46-106-50-86)76-65-13-5-6-14-66(65)78(95-76)72(56-23-31-60(32-24-56)84(100)92-36-40-104-44-48-108-52-88)80-68-16-8-7-15-67(68)79(96-80)71(77-64-12-4-3-11-63(64)75(69)94-77)55-21-29-59(30-22-55)83(99)91-35-39-103-43-47-107-51-87/h1-32,93,96H,33-52,85-88H2,(H,89,97)(H,90,98)(H,91,99)(H,92,100)/b73-69-,74-70-,75-69-,76-70-,77-71-,78-72-,79-71-,80-72-
InChIKeyVYYKNSYTBVPYHT-YAEBRWOUSA-N
XLogP10.67
TPSA351.68 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001455.68
LogP ≤ 510.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide?
The IUPAC name of N-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide (CID 46225934) is N-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide.
What is the SMILES notation for N-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide?
The canonical SMILES for N-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide is NCOCCOCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCOCCOCN)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCOCCOCN)cc5)c5nc(c(-c6ccc(C(=O)NCCOCCOCN)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1.
What is the InChIKey of N-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide?
The InChIKey is VYYKNSYTBVPYHT-YAEBRWOUSA-N. The full InChI is InChI=1S/C84H86N12O12/c85-49-105-45-41-101-37-33-89-81(97)57-25-17-53(18-26-57)69-73-61-9-1-2-10-62(61)74(93-73)70(54-19-27-58(28-20-54)82(98)90-34-38-102-42-46-106-50-86)76-65-13-5-6-14-66(65)78(95-76)72(56-23-31-60(32-24-56)84(100)92-36-40-104-44-48-108-52-88)80-68-16-8-7-15-67(68)79(96-80)71(77-64-12-4-3-11-63(64)75(69)94-77)55-21-29-59(30-22-55)83(99)91-35-39-103-43-47-107-51-87/h1-32,93,96H,33-52,85-88H2,(H,89,97)(H,90,98)(H,91,99)(H,92,100)/b73-69-,74-70-,75-69-,76-70-,77-71-,78-72-,79-71-,80-72-.
What are the key properties of N-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide?
N-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide has a molecular weight of 1455.68 g/mol, XLogP of 10.67, 36 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(aminomethoxy)ethoxy]ethyl]-4-[11,20,29-tris[4-[2-[2-(aminomethoxy)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]benzamide is sourced from PubChem (CID 46225934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).