(E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide

C22H35N7O6 — CID 23525022

IUPAC(E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide
SMILESCC(=O)N/C=C/C(=O)NCC1NC(=O)C(CC(C)C)NC(=O)CN2C(=O)C(CNC1=O)NC2(C)C
InChIInChI=1S/C22H35N7O6/c1-12(2)8-14-20(34)27-15(9-24-17(31)6-7-23-13(3)30)19(33)25-10-16-21(35)29(11-18(32)26-14)22(4,5)28-16/h6-7,12,14-16,28H,8-11H2,1-5H3,(H,23,30)(H,24,31)(H,25,33)(H,26,32)(H,27,34)/b7-6+
InChIKeySVJSYAOZNULYEM-VOTSOKGWSA-N
MW493.57 g/mol
LogP-2.57
Rot. Bonds6

About (E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide

(E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide (PubChem CID 23525022) has the molecular formula C22H35N7O6 and a molecular weight of 493.57 g/mol. Its IUPAC name is (E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide
PubChem CID23525022
Molecular FormulaC22H35N7O6
Molecular Weight493.57 g/mol
Exact Mass493.26
IUPAC Name(E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide
SMILESCC(=O)N/C=C/C(=O)NCC1NC(=O)C(CC(C)C)NC(=O)CN2C(=O)C(CNC1=O)NC2(C)C
InChIInChI=1S/C22H35N7O6/c1-12(2)8-14-20(34)27-15(9-24-17(31)6-7-23-13(3)30)19(33)25-10-16-21(35)29(11-18(32)26-14)22(4,5)28-16/h6-7,12,14-16,28H,8-11H2,1-5H3,(H,23,30)(H,24,31)(H,25,33)(H,26,32)(H,27,34)/b7-6+
InChIKeySVJSYAOZNULYEM-VOTSOKGWSA-N
XLogP-2.57
TPSA177.84 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 5-2.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 (E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide (CID 23525022) is (E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide is CC(=O)N/C=C/C(=O)NCC1NC(=O)C(CC(C)C)NC(=O)CN2C(=O)C(CNC1=O)NC2(C)C.
What is the InChIKey of (E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide?
The InChIKey is SVJSYAOZNULYEM-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H35N7O6/c1-12(2)8-14-20(34)27-15(9-24-17(31)6-7-23-13(3)30)19(33)25-10-16-21(35)29(11-18(32)26-14)22(4,5)28-16/h6-7,12,14-16,28H,8-11H2,1-5H3,(H,23,30)(H,24,31)(H,25,33)(H,26,32)(H,27,34)/b7-6+.
What are the key properties of (E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide?
(E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide has a molecular weight of 493.57 g/mol, XLogP of -2.57, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-acetamido-N-[[14,14-dimethyl-5-(2-methylpropyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methyl]prop-2-enamide is sourced from PubChem (CID 23525022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).