N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide

C24H41N5O7 — CID 134320621

IUPACN-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCOCC(COCCCNC(=O)C=C)(COCCCNC(=O)CN)NC(=O)C=C
InChIInChI=1S/C24H41N5O7/c1-4-20(30)26-10-7-13-34-17-24(29-22(32)6-3,18-35-14-8-11-27-21(31)5-2)19-36-15-9-12-28-23(33)16-25/h4-6H,1-3,7-19,25H2,(H,26,30)(H,27,31)(H,28,33)(H,29,32)
InChIKeyJPFNKSHYVUDDFP-UHFFFAOYSA-N
MW511.62 g/mol
LogP-1.07
Rot. Bonds23

About N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide

N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide (PubChem CID 134320621) has the molecular formula C24H41N5O7 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide
PubChem CID134320621
Molecular FormulaC24H41N5O7
Molecular Weight511.62 g/mol
Exact Mass511.30
IUPAC NameN-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCOCC(COCCCNC(=O)C=C)(COCCCNC(=O)CN)NC(=O)C=C
InChIInChI=1S/C24H41N5O7/c1-4-20(30)26-10-7-13-34-17-24(29-22(32)6-3,18-35-14-8-11-27-21(31)5-2)19-36-15-9-12-28-23(33)16-25/h4-6H,1-3,7-19,25H2,(H,26,30)(H,27,31)(H,28,33)(H,29,32)
InChIKeyJPFNKSHYVUDDFP-UHFFFAOYSA-N
XLogP-1.07
TPSA170.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide (CID 134320621) is N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide is C=CC(=O)NCCCOCC(COCCCNC(=O)C=C)(COCCCNC(=O)CN)NC(=O)C=C.
What is the InChIKey of N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide?
The InChIKey is JPFNKSHYVUDDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O7/c1-4-20(30)26-10-7-13-34-17-24(29-22(32)6-3,18-35-14-8-11-27-21(31)5-2)19-36-15-9-12-28-23(33)16-25/h4-6H,1-3,7-19,25H2,(H,26,30)(H,27,31)(H,28,33)(H,29,32).
What are the key properties of N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide?
N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide has a molecular weight of 511.62 g/mol, XLogP of -1.07, 23 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-[(2-aminoacetyl)amino]propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide is sourced from PubChem (CID 134320621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).