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

C42H41N7O3 — CID 515885

IUPAC(4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
SMILESO=C1N(Cc2cccc(NCc3nc4ccccc4[nH]3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C42H41N7O3/c50-40-37(22-28-10-3-1-4-11-28)48(26-30-14-9-15-33(21-30)43-25-39-45-35-16-7-8-17-36(35)46-39)42(52)49(27-31-18-19-34-32(20-31)24-44-47-34)38(41(40)51)23-29-12-5-2-6-13-29/h1-21,24,37-38,40-41,43,50-51H,22-23,25-27H2,(H,44,47)(H,45,46)/t37-,38-,40+,41+/m1/s1
InChIKeyZZEQQJBEFIZMSK-ZAGYQXHLSA-N
MW691.84 g/mol
LogP6.43
Rot. Bonds11

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

(4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one (PubChem CID 515885) has the molecular formula C42H41N7O3 and a molecular weight of 691.84 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)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-[[3-(1H-benzimidazol-2-ylmethylamino)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
PubChem CID515885
Molecular FormulaC42H41N7O3
Molecular Weight691.84 g/mol
Exact Mass691.33
IUPAC Name(4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
SMILESO=C1N(Cc2cccc(NCc3nc4ccccc4[nH]3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C42H41N7O3/c50-40-37(22-28-10-3-1-4-11-28)48(26-30-14-9-15-33(21-30)43-25-39-45-35-16-7-8-17-36(35)46-39)42(52)49(27-31-18-19-34-32(20-31)24-44-47-34)38(41(40)51)23-29-12-5-2-6-13-29/h1-21,24,37-38,40-41,43,50-51H,22-23,25-27H2,(H,44,47)(H,45,46)/t37-,38-,40+,41+/m1/s1
InChIKeyZZEQQJBEFIZMSK-ZAGYQXHLSA-N
XLogP6.43
TPSA133.40 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.84
LogP ≤ 56.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)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-[[3-(1H-benzimidazol-2-ylmethylamino)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one (CID 515885) is (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)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-[[3-(1H-benzimidazol-2-ylmethylamino)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-[[3-(1H-benzimidazol-2-ylmethylamino)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one is O=C1N(Cc2cccc(NCc3nc4ccccc4[nH]3)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)-1-[[3-(1H-benzimidazol-2-ylmethylamino)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one?
The InChIKey is ZZEQQJBEFIZMSK-ZAGYQXHLSA-N. The full InChI is InChI=1S/C42H41N7O3/c50-40-37(22-28-10-3-1-4-11-28)48(26-30-14-9-15-33(21-30)43-25-39-45-35-16-7-8-17-36(35)46-39)42(52)49(27-31-18-19-34-32(20-31)24-44-47-34)38(41(40)51)23-29-12-5-2-6-13-29/h1-21,24,37-38,40-41,43,50-51H,22-23,25-27H2,(H,44,47)(H,45,46)/t37-,38-,40+,41+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one has a molecular weight of 691.84 g/mol, XLogP of 6.43, 11 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-(1H-benzimidazol-2-ylmethylamino)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one is sourced from PubChem (CID 515885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).