3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide

C27H46N6O5 — CID 134427345

IUPAC3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide
SMILESC=CC(=O)NCCCN(CCCNC(=O)C=C)CCC(=O)NCCCN(CCCNC(=O)C=C)C(=O)CC
InChIInChI=1S/C27H46N6O5/c1-5-23(34)28-14-9-18-32(19-10-15-29-24(35)6-2)22-13-26(37)31-17-12-21-33(27(38)8-4)20-11-16-30-25(36)7-3/h5-7H,1-3,8-22H2,4H3,(H,28,34)(H,29,35)(H,30,36)(H,31,37)
InChIKeyDBRMCUOLQBOVMU-UHFFFAOYSA-N
MW534.70 g/mol
LogP0.50
Rot. Bonds23

About 3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide

3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide (PubChem CID 134427345) has the molecular formula C27H46N6O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is 3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide.

Molecular Properties

Compound Name3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide
PubChem CID134427345
Molecular FormulaC27H46N6O5
Molecular Weight534.70 g/mol
Exact Mass534.35
IUPAC Name3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide
SMILESC=CC(=O)NCCCN(CCCNC(=O)C=C)CCC(=O)NCCCN(CCCNC(=O)C=C)C(=O)CC
InChIInChI=1S/C27H46N6O5/c1-5-23(34)28-14-9-18-32(19-10-15-29-24(35)6-2)22-13-26(37)31-17-12-21-33(27(38)8-4)20-11-16-30-25(36)7-3/h5-7H,1-3,8-22H2,4H3,(H,28,34)(H,29,35)(H,30,36)(H,31,37)
InChIKeyDBRMCUOLQBOVMU-UHFFFAOYSA-N
XLogP0.50
TPSA139.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide with MolForge

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Related Compounds

N,N-Dimethylaminopropyl acrylamide
CID 77452
Prop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride
CID 156322
Trimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 156323
Poly(carboxybetaine acrylamide)
CID 12851415
N-methyl-N-[3-(methylamino)propyl]prop-2-enamide
CID 22239202
N-[3-(dimethylamino)propyl]acrylamide acrylamide
CID 86757471
N-(2-(diethylamino)ethyl)-N-(3-(isopropylamino)-3-oxopropyl)-acrylamide
CID 139592629
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;prop-2-enamide
CID 159721978
3-[(3-Acrylamidopropyl)dimethylammonium] propanoate
CID 169093048
3-(N,N-Diethylamino)propylacrylamide
CID 11194734
N,n',n'',n'''-tetraacryloyltriethylenetetramine
CID 9863796
2-Propenamide, N-[3-(dimethylamino)propyl]-, sulfate, polymer with 2-propenamide
CID 44153968

Frequently Asked Questions

What is the IUPAC name of 3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide?
The IUPAC name of 3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide (CID 134427345) is 3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide.
What is the SMILES notation for 3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide?
The canonical SMILES for 3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide is C=CC(=O)NCCCN(CCCNC(=O)C=C)CCC(=O)NCCCN(CCCNC(=O)C=C)C(=O)CC.
What is the InChIKey of 3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide?
The InChIKey is DBRMCUOLQBOVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N6O5/c1-5-23(34)28-14-9-18-32(19-10-15-29-24(35)6-2)22-13-26(37)31-17-12-21-33(27(38)8-4)20-11-16-30-25(36)7-3/h5-7H,1-3,8-22H2,4H3,(H,28,34)(H,29,35)(H,30,36)(H,31,37).
What are the key properties of 3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide?
3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide has a molecular weight of 534.70 g/mol, XLogP of 0.50, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide is sourced from PubChem (CID 134427345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).