N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide

C91H180N32O14 — CID 170389597

IUPACN-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide
SMILESCCCCCCCC/C=C\CCCCCCCCn1cc(CN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)nn1
InChIInChI=1S/C91H180N32O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-54-123-76-77(114-115-123)75-122(67-30-90(136)112-52-73-120(63-26-86(132)108-48-69-116(55-18-78(124)100-40-32-92)56-19-79(125)101-41-33-93)64-27-87(133)109-49-70-117(57-20-80(126)102-42-34-94)58-21-81(127)103-43-35-95)68-31-91(137)113-53-74-121(65-28-88(134)110-50-71-118(59-22-82(128)104-44-36-96)60-23-83(129)105-45-37-97)66-29-89(135)111-51-72-119(61-24-84(130)106-46-38-98)62-25-85(131)107-47-39-99/h9-10,76H,2-8,11-75,92-99H2,1H3,(H,100,124)(H,101,125)(H,102,126)(H,103,127)(H,104,128)(H,105,129)(H,106,130)(H,107,131)(H,108,132)(H,109,133)(H,110,134)(H,111,135)(H,112,136)(H,113,137)/b10-9-
InChIKeyBQMXOQGAQNWPOW-KTKRTIGZSA-N
MW1946.65 g/mol
LogP-6.31
Rot. Bonds94

About N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide

N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide (PubChem CID 170389597) has the molecular formula C91H180N32O14 and a molecular weight of 1946.65 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide
PubChem CID170389597
Molecular FormulaC91H180N32O14
Molecular Weight1946.65 g/mol
Exact Mass1945.44
IUPAC NameN-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide
SMILESCCCCCCCC/C=C\CCCCCCCCn1cc(CN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)nn1
InChIInChI=1S/C91H180N32O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-54-123-76-77(114-115-123)75-122(67-30-90(136)112-52-73-120(63-26-86(132)108-48-69-116(55-18-78(124)100-40-32-92)56-19-79(125)101-41-33-93)64-27-87(133)109-49-70-117(57-20-80(126)102-42-34-94)58-21-81(127)103-43-35-95)68-31-91(137)113-53-74-121(65-28-88(134)110-50-71-118(59-22-82(128)104-44-36-96)60-23-83(129)105-45-37-97)66-29-89(135)111-51-72-119(61-24-84(130)106-46-38-98)62-25-85(131)107-47-39-99/h9-10,76H,2-8,11-75,92-99H2,1H3,(H,100,124)(H,101,125)(H,102,126)(H,103,127)(H,104,128)(H,105,129)(H,106,130)(H,107,131)(H,108,132)(H,109,133)(H,110,134)(H,111,135)(H,112,136)(H,113,137)/b10-9-
InChIKeyBQMXOQGAQNWPOW-KTKRTIGZSA-N
XLogP-6.31
TPSA668.95 Ų
H-Bond Donors22
H-Bond Acceptors32
Rotatable Bonds94
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001946.65
LogP ≤ 5-6.31
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
CID 85077312
tert-butyl 2-amino-4-[5-[1-[2-(heptadec-8-enoylamino)ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
CID 90942286
N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-octylamino]propanamide
CID 101430189
ethane;N-[3-(4-ethyltriazol-1-yl)propyl]-6-phosphanylhexanamide
CID 153389003
N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid
CID 174758491
N-[2-[1-(3-aminopropyl)triazol-4-yl]ethyl]propanamide;ethane
CID 163400080
(9Z,12Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadeca-9,12-dienamide;(Z)-N-[2-[2-[3-[2-aminoethyl-[3-[2-[[2-[[(Z)-octadec-9-enoyl]amino]-2-sulfanylacetyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-oxo-1-sulfanylethyl]octadec-9-enamide
CID 162151644
N-[2-[2-aminoethyl-[2-(hexanoylamino)ethyl]amino]ethyl]hexanamide
CID 53387315
3-[2-(dimethylamino)ethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl]amino]-N-[(9Z,12Z)-octadeca-9,12-dienyl]propanamide
CID 164813974
(Z)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadec-9-enamide
CID 20836285
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]octadeca-9,12-dienamide
CID 3023011

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide?
The IUPAC name of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide (CID 170389597) is N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide.
What is the SMILES notation for N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide?
The canonical SMILES for N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide is CCCCCCCC/C=C\CCCCCCCCn1cc(CN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)nn1.
What is the InChIKey of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide?
The InChIKey is BQMXOQGAQNWPOW-KTKRTIGZSA-N. The full InChI is InChI=1S/C91H180N32O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-54-123-76-77(114-115-123)75-122(67-30-90(136)112-52-73-120(63-26-86(132)108-48-69-116(55-18-78(124)100-40-32-92)56-19-79(125)101-41-33-93)64-27-87(133)109-49-70-117(57-20-80(126)102-42-34-94)58-21-81(127)103-43-35-95)68-31-91(137)113-53-74-121(65-28-88(134)110-50-71-118(59-22-82(128)104-44-36-96)60-23-83(129)105-45-37-97)66-29-89(135)111-51-72-119(61-24-84(130)106-46-38-98)62-25-85(131)107-47-39-99/h9-10,76H,2-8,11-75,92-99H2,1H3,(H,100,124)(H,101,125)(H,102,126)(H,103,127)(H,104,128)(H,105,129)(H,106,130)(H,107,131)(H,108,132)(H,109,133)(H,110,134)(H,111,135)(H,112,136)(H,113,137)/b10-9-.
What are the key properties of N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide?
N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide has a molecular weight of 1946.65 g/mol, XLogP of -6.31, 94 rotatable bonds, 22 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[[1-[(Z)-octadec-9-enyl]triazol-4-yl]methyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide is sourced from PubChem (CID 170389597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).