6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium

C32H41N5O6V — CID 159946650

IUPAC6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium
SMILESC=[V].O=C(CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO
InChIInChI=1S/C31H39N5O6.CH2.V/c37-27(35-42)17-9-3-8-15-23-28(38)33-24(19-21-11-4-1-5-12-21)29(39)34-25(20-22-13-6-2-7-14-22)31(41)36-18-10-16-26(36)30(40)32-23;;/h1-2,4-7,11-14,23-26,42H,3,8-10,15-20H2,(H,32,40)(H,33,38)(H,34,39)(H,35,37);1H2;/t23-,24-,25+,26-;;/m0../s1
InChIKeyGOZHPNBXFKWVCE-ISCBPDOCSA-N
MW642.65 g/mol
LogP1.35
Rot. Bonds10

About 6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium

6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium (PubChem CID 159946650) has the molecular formula C32H41N5O6V and a molecular weight of 642.65 g/mol. Its IUPAC name is 6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium.

Molecular Properties

Compound Name6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium
PubChem CID159946650
Molecular FormulaC32H41N5O6V
Molecular Weight642.65 g/mol
Exact Mass642.25
IUPAC Name6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium
SMILESC=[V].O=C(CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO
InChIInChI=1S/C31H39N5O6.CH2.V/c37-27(35-42)17-9-3-8-15-23-28(38)33-24(19-21-11-4-1-5-12-21)29(39)34-25(20-22-13-6-2-7-14-22)31(41)36-18-10-16-26(36)30(40)32-23;;/h1-2,4-7,11-14,23-26,42H,3,8-10,15-20H2,(H,32,40)(H,33,38)(H,34,39)(H,35,37);1H2;/t23-,24-,25+,26-;;/m0../s1
InChIKeyGOZHPNBXFKWVCE-ISCBPDOCSA-N
XLogP1.35
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.65
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium with MolForge

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Related Compounds

6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide
CID 59894799
(3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 58726048
(6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 58726733
benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate
CID 44542738
(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296399
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrakis(3-aminopropyl)-3,21-dibenzyl-9,27-didecyl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 71454654
6-benzyl-3-(2-methylpropyl)-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 13134912
6-[(3S,6R,9S)-3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyhexanamide
CID 11621259
7-[(3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyheptanamide
CID 56662148
benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate
CID 15699501
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrakis(4-aminobutyl)-3,21-dibenzyl-9,27-bis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;tetrahydrobromide
CID 53483093
N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide
CID 46915156

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium?
The IUPAC name of 6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium (CID 159946650) is 6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium.
What is the SMILES notation for 6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium?
The canonical SMILES for 6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium is C=[V].O=C(CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO.
What is the InChIKey of 6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium?
The InChIKey is GOZHPNBXFKWVCE-ISCBPDOCSA-N. The full InChI is InChI=1S/C31H39N5O6.CH2.V/c37-27(35-42)17-9-3-8-15-23-28(38)33-24(19-21-11-4-1-5-12-21)29(39)34-25(20-22-13-6-2-7-14-22)31(41)36-18-10-16-26(36)30(40)32-23;;/h1-2,4-7,11-14,23-26,42H,3,8-10,15-20H2,(H,32,40)(H,33,38)(H,34,39)(H,35,37);1H2;/t23-,24-,25+,26-;;/m0../s1.
What are the key properties of 6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium?
6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium has a molecular weight of 642.65 g/mol, XLogP of 1.35, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium is sourced from PubChem (CID 159946650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).