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

C36H36N8O3 — CID 515872

IUPAC(4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
SMILESNc1ccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1-n1ccnn1
InChIInChI=1S/C36H36N8O3/c37-29-13-11-27(20-31(29)44-16-15-38-41-44)23-43-33(19-25-9-5-2-6-10-25)35(46)34(45)32(18-24-7-3-1-4-8-24)42(36(43)47)22-26-12-14-30-28(17-26)21-39-40-30/h1-17,20-21,32-35,45-46H,18-19,22-23,37H2,(H,39,40)/t32-,33-,34+,35+/m1/s1
InChIKeyGCKOKIJMLAUYIK-WDKGQIBQSA-N
MW628.74 g/mol
LogP4.11
Rot. Bonds9

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

(4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one (PubChem CID 515872) has the molecular formula C36H36N8O3 and a molecular weight of 628.74 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
PubChem CID515872
Molecular FormulaC36H36N8O3
Molecular Weight628.74 g/mol
Exact Mass628.29
IUPAC Name(4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
SMILESNc1ccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1-n1ccnn1
InChIInChI=1S/C36H36N8O3/c37-29-13-11-27(20-31(29)44-16-15-38-41-44)23-43-33(19-25-9-5-2-6-10-25)35(46)34(45)32(18-24-7-3-1-4-8-24)42(36(43)47)22-26-12-14-30-28(17-26)21-39-40-30/h1-17,20-21,32-35,45-46H,18-19,22-23,37H2,(H,39,40)/t32-,33-,34+,35+/m1/s1
InChIKeyGCKOKIJMLAUYIK-WDKGQIBQSA-N
XLogP4.11
TPSA149.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.74
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one (CID 515872) is (4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one is Nc1ccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1-n1ccnn1.
What is the InChIKey of (4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one?
The InChIKey is GCKOKIJMLAUYIK-WDKGQIBQSA-N. The full InChI is InChI=1S/C36H36N8O3/c37-29-13-11-27(20-31(29)44-16-15-38-41-44)23-43-33(19-25-9-5-2-6-10-25)35(46)34(45)32(18-24-7-3-1-4-8-24)42(36(43)47)22-26-12-14-30-28(17-26)21-39-40-30/h1-17,20-21,32-35,45-46H,18-19,22-23,37H2,(H,39,40)/t32-,33-,34+,35+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one has a molecular weight of 628.74 g/mol, XLogP of 4.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one is sourced from PubChem (CID 515872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).