N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide

C50H97N11O5 — CID 90818298

IUPACN-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide
SMILESCCC=CCCC(=O)N(CCCCN(CCCN(CCCNC(=O)CN(CCCN)CCCN)C(=O)CCC=CCC)C(=O)CCC=CCC)CCCNC(=O)CN(CCCN)CCCN
InChIInChI=1S/C50H97N11O5/c1-4-7-10-13-25-48(64)59(40-22-32-55-46(62)44-57(34-18-28-51)35-19-29-52)38-16-17-39-60(49(65)26-14-11-8-5-2)42-24-43-61(50(66)27-15-12-9-6-3)41-23-33-56-47(63)45-58(36-20-30-53)37-21-31-54/h7-12H,4-6,13-45,51-54H2,1-3H3,(H,55,62)(H,56,63)
InChIKeyUMMFXTVCKWKVST-UHFFFAOYSA-N
MW932.40 g/mol
LogP3.89
Rot. Bonds45

About N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide

N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide (PubChem CID 90818298) has the molecular formula C50H97N11O5 and a molecular weight of 932.40 g/mol. Its IUPAC name is N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide.

Molecular Properties

Compound NameN-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide
PubChem CID90818298
Molecular FormulaC50H97N11O5
Molecular Weight932.40 g/mol
Exact Mass931.77
IUPAC NameN-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide
SMILESCCC=CCCC(=O)N(CCCCN(CCCN(CCCNC(=O)CN(CCCN)CCCN)C(=O)CCC=CCC)C(=O)CCC=CCC)CCCNC(=O)CN(CCCN)CCCN
InChIInChI=1S/C50H97N11O5/c1-4-7-10-13-25-48(64)59(40-22-32-55-46(62)44-57(34-18-28-51)35-19-29-52)38-16-17-39-60(49(65)26-14-11-8-5-2)42-24-43-61(50(66)27-15-12-9-6-3)41-23-33-56-47(63)45-58(36-20-30-53)37-21-31-54/h7-12H,4-6,13-45,51-54H2,1-3H3,(H,55,62)(H,56,63)
InChIKeyUMMFXTVCKWKVST-UHFFFAOYSA-N
XLogP3.89
TPSA229.69 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds45
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.40
LogP ≤ 53.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide with MolForge

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Related Compounds

(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid [2-((4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoylamino)-ethyl]-amide
CID 53374072
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-aminoethyl)docosa-4,7,10,13,16,19-hexaenamide
CID 58416605
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(dimethylamino)ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 90008859
2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide
CID 134836525
3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-[4-[3-[2,5-bis(3-aminopropylamino)pentanoylamino]propyl-methyl-[(E)-octadec-9-enyl]azaniumyl]butyl]-methyl-[(E)-octadec-9-enyl]azanium
CID 9833515
(Z)-N-[4-[[2-[bis(3-aminopropyl)amino]acetyl]-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]butyl]octadec-9-enamide
CID 11700799
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374073
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid (2-{[2((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoylamino)-ethyl]-methyl-amino}-ethyl)-amide
CID 53374184
2,4-diamino-N-[2-[hexadecyl(octadec-9-enyl)amino]-2-oxoethyl]butanamide
CID 53670782
N-(2-aminoethyl)docosa-4,7,10,13,16,19-hexaenamide
CID 57169591
N-[3-[4-[3-[[5-(2-aminoethylamino)-2-(3-aminopropylamino)pentanoyl]amino]propyl-[(Z)-octadec-9-enyl]amino]butyl-[(E)-octadec-9-enyl]amino]propyl]-2,5-bis(3-aminopropylamino)pentanamide
CID 57530601
[4-azaniumyl-1-[[2-[hexadecyl-[(E)-octadec-9-enyl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]azanium
CID 57724902

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide?
The IUPAC name of N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide (CID 90818298) is N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide.
What is the SMILES notation for N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide?
The canonical SMILES for N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide is CCC=CCCC(=O)N(CCCCN(CCCN(CCCNC(=O)CN(CCCN)CCCN)C(=O)CCC=CCC)C(=O)CCC=CCC)CCCNC(=O)CN(CCCN)CCCN.
What is the InChIKey of N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide?
The InChIKey is UMMFXTVCKWKVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H97N11O5/c1-4-7-10-13-25-48(64)59(40-22-32-55-46(62)44-57(34-18-28-51)35-19-29-52)38-16-17-39-60(49(65)26-14-11-8-5-2)42-24-43-61(50(66)27-15-12-9-6-3)41-23-33-56-47(63)45-58(36-20-30-53)37-21-31-54/h7-12H,4-6,13-45,51-54H2,1-3H3,(H,55,62)(H,56,63).
What are the key properties of N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide?
N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide has a molecular weight of 932.40 g/mol, XLogP of 3.89, 45 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl]-N-[4-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-hept-4-enoylamino]propyl-hept-4-enoylamino]butyl]hept-4-enamide is sourced from PubChem (CID 90818298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).