(5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one

C24H39N3O2 — CID 22877036

IUPAC(5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one
SMILESCC(C)N1C(=O)N(C(C)C)N(CC2CCCCC2)C[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H39N3O2/c1-18(2)26-22(15-20-11-7-5-8-12-20)23(28)17-25(27(19(3)4)24(26)29)16-21-13-9-6-10-14-21/h5,7-8,11-12,18-19,21-23,28H,6,9-10,13-17H2,1-4H3/t22-,23-/m0/s1
InChIKeyAIJRNEZHAUKICZ-GOTSBHOMSA-N
MW401.60 g/mol
LogP4.31
Rot. Bonds6

About (5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one

(5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one (PubChem CID 22877036) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is (5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one.

Molecular Properties

Compound Name(5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one
PubChem CID22877036
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Name(5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one
SMILESCC(C)N1C(=O)N(C(C)C)N(CC2CCCCC2)C[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H39N3O2/c1-18(2)26-22(15-20-11-7-5-8-12-20)23(28)17-25(27(19(3)4)24(26)29)16-21-13-9-6-10-14-21/h5,7-8,11-12,18-19,21-23,28H,6,9-10,13-17H2,1-4H3/t22-,23-/m0/s1
InChIKeyAIJRNEZHAUKICZ-GOTSBHOMSA-N
XLogP4.31
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one with MolForge

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Related Compounds

(5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
CID 57103885
(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
CID 5327218
(3R,4S)-4-benzyl-1-cyclohexyl-3-hydroxyazetidin-2-one
CID 166439426
4-benzyl-1-propan-2-ylpiperidine
CID 22959492
1,3-dibenzylcyclooctane
CID 3045388
4-benzyl-1-(cyclopentylmethyl)piperidine
CID 82089376
1-(cyclohexylmethyl)-4-[(1S)-1-phenylethyl]imidazolidin-2-one
CID 24752966
3-benzyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione
CID 64883140
2-benzyl-1-(cyclohexylmethyl)piperidine
CID 71326049
butane;cyclopentylmethylbenzene
CID 143522605
6-benzylcyclodecan-1-one
CID 22319830
6-benzyl-1-(cyclohexylmethyl)piperazine-2,3-dione
CID 73319659

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one?
The IUPAC name of (5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one (CID 22877036) is (5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one.
What is the SMILES notation for (5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one?
The canonical SMILES for (5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one is CC(C)N1C(=O)N(C(C)C)N(CC2CCCCC2)C[C@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one?
The InChIKey is AIJRNEZHAUKICZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-18(2)26-22(15-20-11-7-5-8-12-20)23(28)17-25(27(19(3)4)24(26)29)16-21-13-9-6-10-14-21/h5,7-8,11-12,18-19,21-23,28H,6,9-10,13-17H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of (5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one?
(5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one has a molecular weight of 401.60 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-di(propan-2-yl)-1,2,4-triazepan-3-one is sourced from PubChem (CID 22877036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).