N-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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

C108H142N20O4 — CID 46225946

IUPACN-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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
SMILESNCCCCN(CCCN)CCCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCCCN(CCCN)CCCCN)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCCCN(CCCN)CCCCN)cc5)c5nc(c(-c6ccc(C(=O)NCCCCN(CCCN)CCCCN)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C108H142N20O4/c109-53-9-17-65-125(73-25-57-113)69-21-13-61-117-105(129)81-45-37-77(38-46-81)93-97-85-29-1-2-30-86(85)98(121-97)94(78-39-47-82(48-40-78)106(130)118-62-14-22-70-126(74-26-58-114)66-18-10-54-110)100-89-33-5-6-34-90(89)102(123-100)96(80-43-51-84(52-44-80)108(132)120-64-16-24-72-128(76-28-60-116)68-20-12-56-112)104-92-36-8-7-35-91(92)103(124-104)95(101-88-32-4-3-31-87(88)99(93)122-101)79-41-49-83(50-42-79)107(131)119-63-15-23-71-127(75-27-59-115)67-19-11-55-111/h1-8,29-52,121,124H,9-28,53-76,109-116H2,(H,117,129)(H,118,130)(H,119,131)(H,120,132)/b97-93-,98-94-,99-93-,100-94-,101-95-,102-96-,103-95-,104-96-
InChIKeyXIXMIMGXYJZRIC-XWXVMADZSA-N
MW1784.46 g/mol
LogP15.56
Rot. Bonds56

About N-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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 46225946) has the molecular formula C108H142N20O4 and a molecular weight of 1784.46 g/mol. Its IUPAC name is N-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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 CID46225946
Molecular FormulaC108H142N20O4
Molecular Weight1784.46 g/mol
Exact Mass1783.15
IUPAC NameN-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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
SMILESNCCCCN(CCCN)CCCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCCCN(CCCN)CCCCN)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCCCN(CCCN)CCCCN)cc5)c5nc(c(-c6ccc(C(=O)NCCCCN(CCCN)CCCCN)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C108H142N20O4/c109-53-9-17-65-125(73-25-57-113)69-21-13-61-117-105(129)81-45-37-77(38-46-81)93-97-85-29-1-2-30-86(85)98(121-97)94(78-39-47-82(48-40-78)106(130)118-62-14-22-70-126(74-26-58-114)66-18-10-54-110)100-89-33-5-6-34-90(89)102(123-100)96(80-43-51-84(52-44-80)108(132)120-64-16-24-72-128(76-28-60-116)68-20-12-56-112)104-92-36-8-7-35-91(92)103(124-104)95(101-88-32-4-3-31-87(88)99(93)122-101)79-41-49-83(50-42-79)107(131)119-63-15-23-71-127(75-27-59-115)67-19-11-55-111/h1-8,29-52,121,124H,9-28,53-76,109-116H2,(H,117,129)(H,118,130)(H,119,131)(H,120,132)/b97-93-,98-94-,99-93-,100-94-,101-95-,102-96-,103-95-,104-96-
InChIKeyXIXMIMGXYJZRIC-XWXVMADZSA-N
XLogP15.56
TPSA394.88 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds56
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001784.46
LogP ≤ 515.56
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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 46225946) is N-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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 NCCCCN(CCCN)CCCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCCCN(CCCN)CCCCN)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCCCN(CCCN)CCCCN)cc5)c5nc(c(-c6ccc(C(=O)NCCCCN(CCCN)CCCCN)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1.
What is the InChIKey of N-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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 XIXMIMGXYJZRIC-XWXVMADZSA-N. The full InChI is InChI=1S/C108H142N20O4/c109-53-9-17-65-125(73-25-57-113)69-21-13-61-117-105(129)81-45-37-77(38-46-81)93-97-85-29-1-2-30-86(85)98(121-97)94(78-39-47-82(48-40-78)106(130)118-62-14-22-70-126(74-26-58-114)66-18-10-54-110)100-89-33-5-6-34-90(89)102(123-100)96(80-43-51-84(52-44-80)108(132)120-64-16-24-72-128(76-28-60-116)68-20-12-56-112)104-92-36-8-7-35-91(92)103(124-104)95(101-88-32-4-3-31-87(88)99(93)122-101)79-41-49-83(50-42-79)107(131)119-63-15-23-71-127(75-27-59-115)67-19-11-55-111/h1-8,29-52,121,124H,9-28,53-76,109-116H2,(H,117,129)(H,118,130)(H,119,131)(H,120,132)/b97-93-,98-94-,99-93-,100-94-,101-95-,102-96-,103-95-,104-96-.
What are the key properties of N-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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 1784.46 g/mol, XLogP of 15.56, 56 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-aminobutyl(3-aminopropyl)amino]butyl]-4-[11,20,29-tris[4-[4-[4-aminobutyl(3-aminopropyl)amino]butylcarbamoyl]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 46225946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).