(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one

C31H46N2O5 — CID 3009299

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one
SMILESO=C1N(CCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCCO
InChIInChI=1S/C31H46N2O5/c34-21-13-3-1-11-19-32-27(23-25-15-7-5-8-16-25)29(36)30(37)28(24-26-17-9-6-10-18-26)33(31(32)38)20-12-2-4-14-22-35/h5-10,15-18,27-30,34-37H,1-4,11-14,19-24H2/t27-,28-,29+,30+/m1/s1
InChIKeyLUWZWPBFBGGXGY-XAZDILKDSA-N
MW526.72 g/mol
LogP3.77
Rot. Bonds16

About (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one (PubChem CID 3009299) has the molecular formula C31H46N2O5 and a molecular weight of 526.72 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one
PubChem CID3009299
Molecular FormulaC31H46N2O5
Molecular Weight526.72 g/mol
Exact Mass526.34
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one
SMILESO=C1N(CCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCCO
InChIInChI=1S/C31H46N2O5/c34-21-13-3-1-11-19-32-27(23-25-15-7-5-8-16-25)29(36)30(37)28(24-26-17-9-6-10-18-26)33(31(32)38)20-12-2-4-14-22-35/h5-10,15-18,27-30,34-37H,1-4,11-14,19-24H2/t27-,28-,29+,30+/m1/s1
InChIKeyLUWZWPBFBGGXGY-XAZDILKDSA-N
XLogP3.77
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.72
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-R-(4-Alpha,6-beta,7-beta)-hexahydro-5,6-DI(hydroxy)-1,3-DI(allyl)-4,7-bisphenylmethyl)-2H-1,3-diazepinone
CID 446158
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(3-iodophenyl)methyl]-1,3-diazepan-2-one
CID 463363
1H-1,3-Diazepine-1,3(2H)-dihexanoic acid, tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
CID 3009304
2H-1,3-Diazepin-2-one, 1-(cyclopropylmethyl)hexahydro-5,6-dihydroxy-3-(5-hydroxypentyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
CID 3009319
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
CID 454189
2H-1,3-Diazepin-2-one, 1,3-bis(cyclopropylmethyl)hexahydro-5,6-dihydroxy-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
CID 454923
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3,4,7-tetrakis(phenylmethyl)-, (4R,5S,6S,7R)-
CID 462313
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-diphenethyl-1,3-diazepan-2-one
CID 462321
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
CID 463338
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(prop-2-ynyl)-1,3-diazepan-2-one
CID 463356
[(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-ylidene]cyanamide
CID 469297
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis({[4-(propan-2-yl)phenyl]methyl})-1,3-diazepan-2-one
CID 462315

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one (CID 3009299) is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one is O=C1N(CCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCCO.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one?
The InChIKey is LUWZWPBFBGGXGY-XAZDILKDSA-N. The full InChI is InChI=1S/C31H46N2O5/c34-21-13-3-1-11-19-32-27(23-25-15-7-5-8-16-25)29(36)30(37)28(24-26-17-9-6-10-18-26)33(31(32)38)20-12-2-4-14-22-35/h5-10,15-18,27-30,34-37H,1-4,11-14,19-24H2/t27-,28-,29+,30+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one has a molecular weight of 526.72 g/mol, XLogP of 3.77, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-1,3-diazepan-2-one is sourced from PubChem (CID 3009299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).