3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide

C31H36N4O3 — CID 5327563

IUPAC3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(CN2C(=O)N(CC3CC3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C31H36N4O3/c32-30(33-38)26-13-7-12-25(18-26)21-35-28(19-23-10-5-2-6-11-23)29(36)27(17-16-22-8-3-1-4-9-22)34(31(35)37)20-24-14-15-24/h1-13,18,24,27-29,36,38H,14-17,19-21H2,(H2,32,33)/t27-,28-,29-/m1/s1
InChIKeyGCTCWKNGECMMNZ-MPFGFTFXSA-N
MW512.65 g/mol
LogP4.40
Rot. Bonds10

About 3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide

3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 5327563) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID5327563
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1cccc(CN2C(=O)N(CC3CC3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C31H36N4O3/c32-30(33-38)26-13-7-12-25(18-26)21-35-28(19-23-10-5-2-6-11-23)29(36)27(17-16-22-8-3-1-4-9-22)34(31(35)37)20-24-14-15-24/h1-13,18,24,27-29,36,38H,14-17,19-21H2,(H2,32,33)/t27-,28-,29-/m1/s1
InChIKeyGCTCWKNGECMMNZ-MPFGFTFXSA-N
XLogP4.40
TPSA102.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(4R,5R,6R)-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 177470201
(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
CID 5327218
3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid
CID 142824562
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide
CID 102317126
(4R,5R,6R)-1-benzyl-5-hydroxy-4,6-bis(2-phenylethyl)-1,3-diazinan-2-one
CID 101209098
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 76910073
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2,2,2-trifluoro-1-nitrosoethyl)phenyl]methyl]-1,3-diazepan-2-one
CID 54422868
[amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium
CID 143297262
3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24695733
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-piperidin-4-ylethyl)-1,3-diazepan-2-one
CID 5327284
2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid
CID 90990640
(4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one
CID 21146999

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (CID 5327563) is 3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1cccc(CN2C(=O)N(CC3CC3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1.
What is the InChIKey of 3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is GCTCWKNGECMMNZ-MPFGFTFXSA-N. The full InChI is InChI=1S/C31H36N4O3/c32-30(33-38)26-13-7-12-25(18-26)21-35-28(19-23-10-5-2-6-11-23)29(36)27(17-16-22-8-3-1-4-9-22)34(31(35)37)20-24-14-15-24/h1-13,18,24,27-29,36,38H,14-17,19-21H2,(H2,32,33)/t27-,28-,29-/m1/s1.
What are the key properties of 3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 512.65 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 5327563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).