6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid

C31H42N2O7 — CID 3009304

IUPAC6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)N(CCCCCC(=O)O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIInChI=1S/C31H42N2O7/c34-27(35)17-9-3-11-19-32-25(21-23-13-5-1-6-14-23)29(38)30(39)26(22-24-15-7-2-8-16-24)33(31(32)40)20-12-4-10-18-28(36)37/h1-2,5-8,13-16,25-26,29-30,38-39H,3-4,9-12,17-22H2,(H,34,35)(H,36,37)/t25-,26-,29+,30+/m1/s1
InChIKeyXGEGDSLAQZJGCW-HHGOQMMWSA-N
MW554.68 g/mol
LogP3.96
Rot. Bonds16

About 6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid

6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid (PubChem CID 3009304) has the molecular formula C31H42N2O7 and a molecular weight of 554.68 g/mol. Its IUPAC name is 6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid
PubChem CID3009304
Molecular FormulaC31H42N2O7
Molecular Weight554.68 g/mol
Exact Mass554.30
IUPAC Name6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)N(CCCCCC(=O)O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIInChI=1S/C31H42N2O7/c34-27(35)17-9-3-11-19-32-25(21-23-13-5-1-6-14-23)29(38)30(39)26(22-24-15-7-2-8-16-24)33(31(32)40)20-12-4-10-18-28(36)37/h1-2,5-8,13-16,25-26,29-30,38-39H,3-4,9-12,17-22H2,(H,34,35)(H,36,37)/t25-,26-,29+,30+/m1/s1
InChIKeyXGEGDSLAQZJGCW-HHGOQMMWSA-N
XLogP3.96
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid with MolForge

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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
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
(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)-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
2H-1,3-Diazepin-2-one, 1,3-diethylhexahydro-5,6-dihydroxy-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
CID 463321
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-4,7-bis(phenylmethyl)-1,3-dipropyl-, (4R,5S,6S,7R)-
CID 463322
2H-1,3-Diazepin-2-one, 1,3-dibutylhexahydro-5,6-dihydroxy-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
CID 463323
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-dipentyl-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
CID 463324

Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid?
The IUPAC name of 6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid (CID 3009304) is 6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid?
The canonical SMILES for 6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)N(CCCCCC(=O)O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1.
What is the InChIKey of 6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid?
The InChIKey is XGEGDSLAQZJGCW-HHGOQMMWSA-N. The full InChI is InChI=1S/C31H42N2O7/c34-27(35)17-9-3-11-19-32-25(21-23-13-5-1-6-14-23)29(38)30(39)26(22-24-15-7-2-8-16-24)33(31(32)40)20-12-4-10-18-28(36)37/h1-2,5-8,13-16,25-26,29-30,38-39H,3-4,9-12,17-22H2,(H,34,35)(H,36,37)/t25-,26-,29+,30+/m1/s1.
What are the key properties of 6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid?
6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid has a molecular weight of 554.68 g/mol, XLogP of 3.96, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid is sourced from PubChem (CID 3009304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).