(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one

C41H39N5O4 — CID 515879

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one
SMILESO=C(Cc1ccccn1)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C41H39N5O4/c47-38(24-34-16-7-8-19-42-34)32-15-9-14-30(20-32)26-45-36(22-28-10-3-1-4-11-28)39(48)40(49)37(23-29-12-5-2-6-13-29)46(41(45)50)27-31-17-18-35-33(21-31)25-43-44-35/h1-21,25,36-37,39-40,48-49H,22-24,26-27H2,(H,43,44)/t36-,37-,39+,40+/m1/s1
InChIKeyFEICASSQSGPGGQ-QQGWDPLKSA-N
MW665.79 g/mol
LogP5.77
Rot. Bonds11

About (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one (PubChem CID 515879) has the molecular formula C41H39N5O4 and a molecular weight of 665.79 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one
PubChem CID515879
Molecular FormulaC41H39N5O4
Molecular Weight665.79 g/mol
Exact Mass665.30
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one
SMILESO=C(Cc1ccccn1)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C41H39N5O4/c47-38(24-34-16-7-8-19-42-34)32-15-9-14-30(20-32)26-45-36(22-28-10-3-1-4-11-28)39(48)40(49)37(23-29-12-5-2-6-13-29)46(41(45)50)27-31-17-18-35-33(21-31)25-43-44-35/h1-21,25,36-37,39-40,48-49H,22-24,26-27H2,(H,43,44)/t36-,37-,39+,40+/m1/s1
InChIKeyFEICASSQSGPGGQ-QQGWDPLKSA-N
XLogP5.77
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one (CID 515879) is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one is O=C(Cc1ccccn1)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one?
The InChIKey is FEICASSQSGPGGQ-QQGWDPLKSA-N. The full InChI is InChI=1S/C41H39N5O4/c47-38(24-34-16-7-8-19-42-34)32-15-9-14-30(20-32)26-45-36(22-28-10-3-1-4-11-28)39(48)40(49)37(23-29-12-5-2-6-13-29)46(41(45)50)27-31-17-18-35-33(21-31)25-43-44-35/h1-21,25,36-37,39-40,48-49H,22-24,26-27H2,(H,43,44)/t36-,37-,39+,40+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one has a molecular weight of 665.79 g/mol, XLogP of 5.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one is sourced from PubChem (CID 515879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).