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

C120H170N24O4 — CID 46225947

IUPACN-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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
SMILESNCCCNCCCCN(CCCN)CCCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCCCN(CCCN)CCCCNCCCN)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCCCN(CCCN)CCCCNCCCN)cc5)c5nc(c(-c6ccc(C(=O)NCCCCN(CCCN)CCCCNCCCN)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C120H170N24O4/c121-57-25-69-129-65-9-17-77-141(85-29-61-125)81-21-13-73-133-117(145)93-49-41-89(42-50-93)105-109-97-33-1-2-34-98(97)110(137-109)106(90-43-51-94(52-44-90)118(146)134-74-14-22-82-142(86-30-62-126)78-18-10-66-130-70-26-58-122)112-101-37-5-6-38-102(101)114(139-112)108(92-47-55-96(56-48-92)120(148)136-76-16-24-84-144(88-32-64-128)80-20-12-68-132-72-28-60-124)116-104-40-8-7-39-103(104)115(140-116)107(113-100-36-4-3-35-99(100)111(105)138-113)91-45-53-95(54-46-91)119(147)135-75-15-23-83-143(87-31-63-127)79-19-11-67-131-71-27-59-123/h1-8,33-56,129-132,137,140H,9-32,57-88,121-128H2,(H,133,145)(H,134,146)(H,135,147)(H,136,148)/b109-105-,110-106-,111-105-,112-106-,113-107-,114-108-,115-107-,116-108-
InChIKeyLOOCRZNDIIMAOC-GVELTVISSA-N
MW2012.84 g/mol
LogP15.47
Rot. Bonds72

About N-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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 46225947) has the molecular formula C120H170N24O4 and a molecular weight of 2012.84 g/mol. Its IUPAC name is N-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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 CID46225947
Molecular FormulaC120H170N24O4
Molecular Weight2012.84 g/mol
Exact Mass2011.38
IUPAC NameN-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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
SMILESNCCCNCCCCN(CCCN)CCCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCCCN(CCCN)CCCCNCCCN)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCCCN(CCCN)CCCCNCCCN)cc5)c5nc(c(-c6ccc(C(=O)NCCCCN(CCCN)CCCCNCCCN)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C120H170N24O4/c121-57-25-69-129-65-9-17-77-141(85-29-61-125)81-21-13-73-133-117(145)93-49-41-89(42-50-93)105-109-97-33-1-2-34-98(97)110(137-109)106(90-43-51-94(52-44-90)118(146)134-74-14-22-82-142(86-30-62-126)78-18-10-66-130-70-26-58-122)112-101-37-5-6-38-102(101)114(139-112)108(92-47-55-96(56-48-92)120(148)136-76-16-24-84-144(88-32-64-128)80-20-12-68-132-72-28-60-124)116-104-40-8-7-39-103(104)115(140-116)107(113-100-36-4-3-35-99(100)111(105)138-113)91-45-53-95(54-46-91)119(147)135-75-15-23-83-143(87-31-63-127)79-19-11-67-131-71-27-59-123/h1-8,33-56,129-132,137,140H,9-32,57-88,121-128H2,(H,133,145)(H,134,146)(H,135,147)(H,136,148)/b109-105-,110-106-,111-105-,112-106-,113-107-,114-108-,115-107-,116-108-
InChIKeyLOOCRZNDIIMAOC-GVELTVISSA-N
XLogP15.47
TPSA443.00 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds72
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002012.84
LogP ≤ 515.47
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze N-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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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Related Compounds

4-[11,20,29-tris(4-carboxyphenyl)-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]benzoic acid
CID 87857267
N-[3-[4-[3-(3-aminopropylamino)propylamino]butylamino]propyl]-4-hydroxybenzamide
CID 101205073
N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide
CID 23400721
N-[4-[3-aminopropyl(benzoyl)amino]butyl]benzamide
CID 162862869
N-[3-[heptyl(hexyl)amino]propyl]-4-[4-[3-[heptyl(hexyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139955686
N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139954884
N-[3-[octyl(pentyl)amino]propyl]-4-[4-[3-[octyl(pentyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139956044
N-[3-(dibutylamino)propyl]-4-[4-[3-(dibutylamino)propylcarbamoyl]phenyl]benzamide
CID 139954581
N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide
CID 148523711
N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139955599
N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 135430515
N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139954407

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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 46225947) is N-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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 NCCCNCCCCN(CCCN)CCCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCCCN(CCCN)CCCCNCCCN)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCCCN(CCCN)CCCCNCCCN)cc5)c5nc(c(-c6ccc(C(=O)NCCCCN(CCCN)CCCCNCCCN)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1.
What is the InChIKey of N-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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 LOOCRZNDIIMAOC-GVELTVISSA-N. The full InChI is InChI=1S/C120H170N24O4/c121-57-25-69-129-65-9-17-77-141(85-29-61-125)81-21-13-73-133-117(145)93-49-41-89(42-50-93)105-109-97-33-1-2-34-98(97)110(137-109)106(90-43-51-94(52-44-90)118(146)134-74-14-22-82-142(86-30-62-126)78-18-10-66-130-70-26-58-122)112-101-37-5-6-38-102(101)114(139-112)108(92-47-55-96(56-48-92)120(148)136-76-16-24-84-144(88-32-64-128)80-20-12-68-132-72-28-60-124)116-104-40-8-7-39-103(104)115(140-116)107(113-100-36-4-3-35-99(100)111(105)138-113)91-45-53-95(54-46-91)119(147)135-75-15-23-83-143(87-31-63-127)79-19-11-67-131-71-27-59-123/h1-8,33-56,129-132,137,140H,9-32,57-88,121-128H2,(H,133,145)(H,134,146)(H,135,147)(H,136,148)/b109-105-,110-106-,111-105-,112-106-,113-107-,114-108-,115-107-,116-108-.
What are the key properties of N-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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 2012.84 g/mol, XLogP of 15.47, 72 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]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 46225947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).