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

C34H35N5O4 — CID 16729974

IUPAC(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one
SMILESNc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(O)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C34H35N5O4/c35-33-27-17-25(14-15-28(27)36-37-33)21-39-30(19-23-10-5-2-6-11-23)32(42)31(41)29(18-22-8-3-1-4-9-22)38(34(39)43)20-24-12-7-13-26(40)16-24/h1-17,29-32,40-42H,18-21H2,(H3,35,36,37)/t29-,30-,31+,32+/m1/s1
InChIKeyJPIZALKAKNDLOH-ZRTHHSRSSA-N
MW577.69 g/mol
LogP4.23
Rot. Bonds8

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

(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one (PubChem CID 16729974) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one
PubChem CID16729974
Molecular FormulaC34H35N5O4
Molecular Weight577.69 g/mol
Exact Mass577.27
IUPAC Name(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one
SMILESNc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(O)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C34H35N5O4/c35-33-27-17-25(14-15-28(27)36-37-33)21-39-30(19-23-10-5-2-6-11-23)32(42)31(41)29(18-22-8-3-1-4-9-22)38(34(39)43)20-24-12-7-13-26(40)16-24/h1-17,29-32,40-42H,18-21H2,(H3,35,36,37)/t29-,30-,31+,32+/m1/s1
InChIKeyJPIZALKAKNDLOH-ZRTHHSRSSA-N
XLogP4.23
TPSA138.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)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)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one (CID 16729974) is (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one is Nc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(O)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12.
What is the InChIKey of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
The InChIKey is JPIZALKAKNDLOH-ZRTHHSRSSA-N. The full InChI is InChI=1S/C34H35N5O4/c35-33-27-17-25(14-15-28(27)36-37-33)21-39-30(19-23-10-5-2-6-11-23)32(42)31(41)29(18-22-8-3-1-4-9-22)38(34(39)43)20-24-12-7-13-26(40)16-24/h1-17,29-32,40-42H,18-21H2,(H3,35,36,37)/t29-,30-,31+,32+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one has a molecular weight of 577.69 g/mol, XLogP of 4.23, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one is sourced from PubChem (CID 16729974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).