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

C37H37N7O3 — CID 515868

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(triazol-2-ylmethyl)phenyl]methyl]-1,3-diazepan-2-one
SMILESO=C1N(Cc2cccc(Cn3nccn3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C37H37N7O3/c45-35-33(20-26-8-3-1-4-9-26)42(23-28-12-7-13-29(18-28)25-44-39-16-17-40-44)37(47)43(24-30-14-15-32-31(19-30)22-38-41-32)34(36(35)46)21-27-10-5-2-6-11-27/h1-19,22,33-36,45-46H,20-21,23-25H2,(H,38,41)/t33-,34-,35+,36+/m1/s1
InChIKeyVXTBMTMRCNWYCK-NWJWHWDBSA-N
MW627.75 g/mol
LogP4.58
Rot. Bonds10

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

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(triazol-2-ylmethyl)phenyl]methyl]-1,3-diazepan-2-one (PubChem CID 515868) has the molecular formula C37H37N7O3 and a molecular weight of 627.75 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(triazol-2-ylmethyl)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-(triazol-2-ylmethyl)phenyl]methyl]-1,3-diazepan-2-one
PubChem CID515868
Molecular FormulaC37H37N7O3
Molecular Weight627.75 g/mol
Exact Mass627.30
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(triazol-2-ylmethyl)phenyl]methyl]-1,3-diazepan-2-one
SMILESO=C1N(Cc2cccc(Cn3nccn3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C37H37N7O3/c45-35-33(20-26-8-3-1-4-9-26)42(23-28-12-7-13-29(18-28)25-44-39-16-17-40-44)37(47)43(24-30-14-15-32-31(19-30)22-38-41-32)34(36(35)46)21-27-10-5-2-6-11-27/h1-19,22,33-36,45-46H,20-21,23-25H2,(H,38,41)/t33-,34-,35+,36+/m1/s1
InChIKeyVXTBMTMRCNWYCK-NWJWHWDBSA-N
XLogP4.58
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.75
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(triazol-2-ylmethyl)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-(triazol-2-ylmethyl)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-(triazol-2-ylmethyl)phenyl]methyl]-1,3-diazepan-2-one (CID 515868) is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(triazol-2-ylmethyl)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-(triazol-2-ylmethyl)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-(triazol-2-ylmethyl)phenyl]methyl]-1,3-diazepan-2-one is O=C1N(Cc2cccc(Cn3nccn3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(triazol-2-ylmethyl)phenyl]methyl]-1,3-diazepan-2-one?
The InChIKey is VXTBMTMRCNWYCK-NWJWHWDBSA-N. The full InChI is InChI=1S/C37H37N7O3/c45-35-33(20-26-8-3-1-4-9-26)42(23-28-12-7-13-29(18-28)25-44-39-16-17-40-44)37(47)43(24-30-14-15-32-31(19-30)22-38-41-32)34(36(35)46)21-27-10-5-2-6-11-27/h1-19,22,33-36,45-46H,20-21,23-25H2,(H,38,41)/t33-,34-,35+,36+/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-(triazol-2-ylmethyl)phenyl]methyl]-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(triazol-2-ylmethyl)phenyl]methyl]-1,3-diazepan-2-one has a molecular weight of 627.75 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-(triazol-2-ylmethyl)phenyl]methyl]-1,3-diazepan-2-one is sourced from PubChem (CID 515868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).