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

C28H38N2O4 — CID 3009319

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one
SMILESO=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIInChI=1S/C28H38N2O4/c31-17-9-3-8-16-29-24(18-21-10-4-1-5-11-21)26(32)27(33)25(19-22-12-6-2-7-13-22)30(28(29)34)20-23-14-15-23/h1-2,4-7,10-13,23-27,31-33H,3,8-9,14-20H2/t24-,25-,26+,27+/m1/s1
InChIKeyWWTSWTPNILRSJX-XDZXDJIYSA-N
MW466.62 g/mol
LogP3.24
Rot. Bonds11

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

(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one (PubChem CID 3009319) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one
PubChem CID3009319
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one
SMILESO=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIInChI=1S/C28H38N2O4/c31-17-9-3-8-16-29-24(18-21-10-4-1-5-11-21)26(32)27(33)25(19-22-12-6-2-7-13-22)30(28(29)34)20-23-14-15-23/h1-2,4-7,10-13,23-27,31-33H,3,8-9,14-20H2/t24-,25-,26+,27+/m1/s1
InChIKeyWWTSWTPNILRSJX-XDZXDJIYSA-N
XLogP3.24
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis(6-hydroxyhexyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
CID 3009299
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
(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-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-4,7-bis(cyclohexylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
CID 462320
(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis[(4-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
CID 462342
(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihydroxy-4,7-bis[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one
CID 462345

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one (CID 3009319) is (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one is O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one?
The InChIKey is WWTSWTPNILRSJX-XDZXDJIYSA-N. The full InChI is InChI=1S/C28H38N2O4/c31-17-9-3-8-16-29-24(18-21-10-4-1-5-11-21)26(32)27(33)25(19-22-12-6-2-7-13-22)30(28(29)34)20-23-14-15-23/h1-2,4-7,10-13,23-27,31-33H,3,8-9,14-20H2/t24-,25-,26+,27+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one has a molecular weight of 466.62 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopropylmethyl)-5,6-dihydroxy-3-(5-hydroxypentyl)-1,3-diazepan-2-one is sourced from PubChem (CID 3009319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).