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

C37H37N7O3 — CID 515869

IUPAC(4R,5S,6S,7R)-1-[(4-amino-3-pyrazol-1-ylphenyl)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-n1cccn1
InChIInChI=1S/C37H37N7O3/c38-30-14-12-28(21-32(30)44-17-7-16-40-44)24-43-34(20-26-10-5-2-6-11-26)36(46)35(45)33(19-25-8-3-1-4-9-25)42(37(43)47)23-27-13-15-31-29(18-27)22-39-41-31/h1-18,21-22,33-36,45-46H,19-20,23-24,38H2,(H,39,41)/t33-,34-,35+,36+/m1/s1
InChIKeyWENSXXFBLAFVRJ-NWJWHWDBSA-N
MW627.75 g/mol
LogP4.71
Rot. Bonds9

About (4R,5S,6S,7R)-1-[(4-amino-3-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one (PubChem CID 515869) has the molecular formula C37H37N7O3 and a molecular weight of 627.75 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1-[(4-amino-3-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
PubChem CID515869
Molecular FormulaC37H37N7O3
Molecular Weight627.75 g/mol
Exact Mass627.30
IUPAC Name(4R,5S,6S,7R)-1-[(4-amino-3-pyrazol-1-ylphenyl)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-n1cccn1
InChIInChI=1S/C37H37N7O3/c38-30-14-12-28(21-32(30)44-17-7-16-40-44)24-43-34(20-26-10-5-2-6-11-26)36(46)35(45)33(19-25-8-3-1-4-9-25)42(37(43)47)23-27-13-15-31-29(18-27)22-39-41-31/h1-18,21-22,33-36,45-46H,19-20,23-24,38H2,(H,39,41)/t33-,34-,35+,36+/m1/s1
InChIKeyWENSXXFBLAFVRJ-NWJWHWDBSA-N
XLogP4.71
TPSA136.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.75
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one (CID 515869) is (4R,5S,6S,7R)-1-[(4-amino-3-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)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-n1cccn1.
What is the InChIKey of (4R,5S,6S,7R)-1-[(4-amino-3-pyrazol-1-ylphenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one?
The InChIKey is WENSXXFBLAFVRJ-NWJWHWDBSA-N. The full InChI is InChI=1S/C37H37N7O3/c38-30-14-12-28(21-32(30)44-17-7-16-40-44)24-43-34(20-26-10-5-2-6-11-26)36(46)35(45)33(19-25-8-3-1-4-9-25)42(37(43)47)23-27-13-15-31-29(18-27)22-39-41-31/h1-18,21-22,33-36,45-46H,19-20,23-24,38H2,(H,39,41)/t33-,34-,35+,36+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-1-[(4-amino-3-pyrazol-1-ylphenyl)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-pyrazol-1-ylphenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one has a molecular weight of 627.75 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-1-[(4-amino-3-pyrazol-1-ylphenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one is sourced from PubChem (CID 515869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).