2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide

C93H174N10O4 — CID 89181995

IUPAC2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CNC(=O)NCCCN(CCCNC(=O)NCC(=O)N(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC)CCCN(CCCN)CCCN
InChIInChI=1S/C93H174N10O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-84-102(85-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)90(104)88-98-92(106)96-76-71-80-101(83-73-82-100(78-69-74-94)79-70-75-95)81-72-77-97-93(107)99-89-91(105)103(86-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)87-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-28,33-40H,5-20,29-32,41-89,94-95H2,1-4H3,(H2,96,98,106)(H2,97,99,107)/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-
InChIKeyYNDWTNOBBIIAOL-RGLFHLPNSA-N
MW1496.48 g/mol
LogP22.97
Rot. Bonds82

About 2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide

2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide (PubChem CID 89181995) has the molecular formula C93H174N10O4 and a molecular weight of 1496.48 g/mol. Its IUPAC name is 2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide.

Molecular Properties

Compound Name2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide
PubChem CID89181995
Molecular FormulaC93H174N10O4
Molecular Weight1496.48 g/mol
Exact Mass1495.37
IUPAC Name2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CNC(=O)NCCCN(CCCNC(=O)NCC(=O)N(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC)CCCN(CCCN)CCCN
InChIInChI=1S/C93H174N10O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-84-102(85-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)90(104)88-98-92(106)96-76-71-80-101(83-73-82-100(78-69-74-94)79-70-75-95)81-72-77-97-93(107)99-89-91(105)103(86-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)87-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-28,33-40H,5-20,29-32,41-89,94-95H2,1-4H3,(H2,96,98,106)(H2,97,99,107)/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-
InChIKeyYNDWTNOBBIIAOL-RGLFHLPNSA-N
XLogP22.97
TPSA181.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds82
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001496.48
LogP ≤ 522.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide with MolForge

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Related Compounds

2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]-N,N-dioctylacetamide
CID 90923838
1-[3-[4-[3-aminopropyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]butyl-[6-[(8Z,11Z)-heptadeca-8,11-dienoxy]-7-[(9Z,12Z)-octadeca-9,12-dienoxy]heptyl]amino]propyl]-3-[2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl]urea
CID 161376398
N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine
CID 76557641
(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide
CID 129148822
N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine
CID 175208767
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
1-(2-fluoroethyl)-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 10316739
2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium
CID 88929101
N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide
CID 173431386
[3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate
CID 139565762
3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
CID 123864221
2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
CID 155275750

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide?
The IUPAC name of 2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide (CID 89181995) is 2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide.
What is the SMILES notation for 2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide?
The canonical SMILES for 2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CNC(=O)NCCCN(CCCNC(=O)NCC(=O)N(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC)CCCN(CCCN)CCCN.
What is the InChIKey of 2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide?
The InChIKey is YNDWTNOBBIIAOL-RGLFHLPNSA-N. The full InChI is InChI=1S/C93H174N10O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-84-102(85-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)90(104)88-98-92(106)96-76-71-80-101(83-73-82-100(78-69-74-94)79-70-75-95)81-72-77-97-93(107)99-89-91(105)103(86-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)87-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-28,33-40H,5-20,29-32,41-89,94-95H2,1-4H3,(H2,96,98,106)(H2,97,99,107)/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-.
What are the key properties of 2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide?
2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide has a molecular weight of 1496.48 g/mol, XLogP of 22.97, 82 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[bis(3-aminopropyl)amino]propyl-[3-[[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-2-oxoethyl]carbamoylamino]propyl]amino]propylcarbamoylamino]-N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]acetamide is sourced from PubChem (CID 89181995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).