4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide

C35H40N8O5 — CID 5327212

IUPAC4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide
SMILESCNC(=O)n1cc(/C=C/CN2C(=O)N(C/C=C/c3cnn(C(=O)NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cn1
InChIInChI=1S/C35H40N8O5/c1-36-33(46)42-23-27(21-38-42)15-9-17-40-29(19-25-11-5-3-6-12-25)31(44)32(45)30(20-26-13-7-4-8-14-26)41(35(40)48)18-10-16-28-22-39-43(24-28)34(47)37-2/h3-16,21-24,29-32,44-45H,17-20H2,1-2H3,(H,36,46)(H,37,47)/b15-9+,16-10+/t29-,30-,31+,32+/m1/s1
InChIKeyIKEFCSLYZCHDLJ-MJUIVSQRSA-N
MW652.76 g/mol
LogP2.86
Rot. Bonds10

About 4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide

4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide (PubChem CID 5327212) has the molecular formula C35H40N8O5 and a molecular weight of 652.76 g/mol. Its IUPAC name is 4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide.

Molecular Properties

Compound Name4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide
PubChem CID5327212
Molecular FormulaC35H40N8O5
Molecular Weight652.76 g/mol
Exact Mass652.31
IUPAC Name4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide
SMILESCNC(=O)n1cc(/C=C/CN2C(=O)N(C/C=C/c3cnn(C(=O)NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cn1
InChIInChI=1S/C35H40N8O5/c1-36-33(46)42-23-27(21-38-42)15-9-17-40-29(19-25-11-5-3-6-12-25)31(44)32(45)30(20-26-13-7-4-8-14-26)41(35(40)48)18-10-16-28-22-39-43(24-28)34(47)37-2/h3-16,21-24,29-32,44-45H,17-20H2,1-2H3,(H,36,46)(H,37,47)/b15-9+,16-10+/t29-,30-,31+,32+/m1/s1
InChIKeyIKEFCSLYZCHDLJ-MJUIVSQRSA-N
XLogP2.86
TPSA157.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.76
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide?
The IUPAC name of 4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide (CID 5327212) is 4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide.
What is the SMILES notation for 4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide?
The canonical SMILES for 4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide is CNC(=O)n1cc(/C=C/CN2C(=O)N(C/C=C/c3cnn(C(=O)NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cn1.
What is the InChIKey of 4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide?
The InChIKey is IKEFCSLYZCHDLJ-MJUIVSQRSA-N. The full InChI is InChI=1S/C35H40N8O5/c1-36-33(46)42-23-27(21-38-42)15-9-17-40-29(19-25-11-5-3-6-12-25)31(44)32(45)30(20-26-13-7-4-8-14-26)41(35(40)48)18-10-16-28-22-39-43(24-28)34(47)37-2/h3-16,21-24,29-32,44-45H,17-20H2,1-2H3,(H,36,46)(H,37,47)/b15-9+,16-10+/t29-,30-,31+,32+/m1/s1.
What are the key properties of 4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide?
4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide has a molecular weight of 652.76 g/mol, XLogP of 2.86, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(E)-3-[1-(methylcarbamoyl)pyrazol-4-yl]prop-2-enyl]-2-oxo-1,3-diazepan-1-yl]prop-1-enyl]-N-methylpyrazole-1-carboxamide is sourced from PubChem (CID 5327212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).