(5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one

C34H43N3O4 — CID 57103885

IUPAC(5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
SMILESCOc1ccc(CN2C(=O)N(Cc3ccc(OC)cc3)N(CC3CCCCC3)C[C@@H](O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C34H43N3O4/c1-40-30-17-13-28(14-18-30)23-36-32(21-26-9-5-3-6-10-26)33(38)25-35(22-27-11-7-4-8-12-27)37(34(36)39)24-29-15-19-31(41-2)20-16-29/h3,5-6,9-10,13-20,27,32-33,38H,4,7-8,11-12,21-25H2,1-2H3/t32-,33+/m0/s1
InChIKeyNJYNIOVXOBLVGF-JHOUSYSJSA-N
MW557.74 g/mol
LogP5.91
Rot. Bonds10

About (5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one

(5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one (PubChem CID 57103885) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is (5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one.

Molecular Properties

Compound Name(5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
PubChem CID57103885
Molecular FormulaC34H43N3O4
Molecular Weight557.74 g/mol
Exact Mass557.33
IUPAC Name(5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
SMILESCOc1ccc(CN2C(=O)N(Cc3ccc(OC)cc3)N(CC3CCCCC3)C[C@@H](O)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C34H43N3O4/c1-40-30-17-13-28(14-18-30)23-36-32(21-26-9-5-3-6-10-26)33(38)25-35(22-27-11-7-4-8-12-27)37(34(36)39)24-29-15-19-31(41-2)20-16-29/h3,5-6,9-10,13-20,27,32-33,38H,4,7-8,11-12,21-25H2,1-2H3/t32-,33+/m0/s1
InChIKeyNJYNIOVXOBLVGF-JHOUSYSJSA-N
XLogP5.91
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
CID 5327218
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
CID 118903320
(5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one
CID 10770309
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one
CID 158125159
(5R,6R)-1,5-dibenzyl-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one
CID 10699737
(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
CID 10809178
1,3-dibenzyl-5-hydroxy-4-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one;4-methylphenol
CID 142959508

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one?
The IUPAC name of (5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one (CID 57103885) is (5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one.
What is the SMILES notation for (5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one?
The canonical SMILES for (5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one is COc1ccc(CN2C(=O)N(Cc3ccc(OC)cc3)N(CC3CCCCC3)C[C@@H](O)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one?
The InChIKey is NJYNIOVXOBLVGF-JHOUSYSJSA-N. The full InChI is InChI=1S/C34H43N3O4/c1-40-30-17-13-28(14-18-30)23-36-32(21-26-9-5-3-6-10-26)33(38)25-35(22-27-11-7-4-8-12-27)37(34(36)39)24-29-15-19-31(41-2)20-16-29/h3,5-6,9-10,13-20,27,32-33,38H,4,7-8,11-12,21-25H2,1-2H3/t32-,33+/m0/s1.
What are the key properties of (5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one?
(5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one has a molecular weight of 557.74 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one is sourced from PubChem (CID 57103885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).