N-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide

C31H52N4O10 — CID 90321049

IUPACN-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide
SMILESC=CC(=O)NCC(O)CCCC(CCCC(O)CNC(=O)C=C)(COCC(O)CNC(=O)C=C)COCC(O)CNC(=O)C=C
InChIInChI=1S/C31H52N4O10/c1-5-27(40)32-15-23(36)11-9-13-31(14-10-12-24(37)16-33-28(41)6-2,21-44-19-25(38)17-34-29(42)7-3)22-45-20-26(39)18-35-30(43)8-4/h5-8,23-26,36-39H,1-4,9-22H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)
InChIKeySWGQRCYVEQFRDX-UHFFFAOYSA-N
MW640.78 g/mol
LogP-1.00
Rot. Bonds28

About N-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide

N-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide (PubChem CID 90321049) has the molecular formula C31H52N4O10 and a molecular weight of 640.78 g/mol. Its IUPAC name is N-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide
PubChem CID90321049
Molecular FormulaC31H52N4O10
Molecular Weight640.78 g/mol
Exact Mass640.37
IUPAC NameN-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide
SMILESC=CC(=O)NCC(O)CCCC(CCCC(O)CNC(=O)C=C)(COCC(O)CNC(=O)C=C)COCC(O)CNC(=O)C=C
InChIInChI=1S/C31H52N4O10/c1-5-27(40)32-15-23(36)11-9-13-31(14-10-12-24(37)16-33-28(41)6-2,21-44-19-25(38)17-34-29(42)7-3)22-45-20-26(39)18-35-30(43)8-4/h5-8,23-26,36-39H,1-4,9-22H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)
InChIKeySWGQRCYVEQFRDX-UHFFFAOYSA-N
XLogP-1.00
TPSA215.78 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 5-1.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide?
The IUPAC name of N-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide (CID 90321049) is N-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide.
What is the SMILES notation for N-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide?
The canonical SMILES for N-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide is C=CC(=O)NCC(O)CCCC(CCCC(O)CNC(=O)C=C)(COCC(O)CNC(=O)C=C)COCC(O)CNC(=O)C=C.
What is the InChIKey of N-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide?
The InChIKey is SWGQRCYVEQFRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N4O10/c1-5-27(40)32-15-23(36)11-9-13-31(14-10-12-24(37)16-33-28(41)6-2,21-44-19-25(38)17-34-29(42)7-3)22-45-20-26(39)18-35-30(43)8-4/h5-8,23-26,36-39H,1-4,9-22H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43).
What are the key properties of N-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide?
N-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide has a molecular weight of 640.78 g/mol, XLogP of -1.00, 28 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,10-dihydroxy-6,6-bis[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]-11-(prop-2-enoylamino)undecyl]prop-2-enamide is sourced from PubChem (CID 90321049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).