tert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium

C31H52BN3O6Y-2 — CID 59320103

IUPACtert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium
SMILES[CH2-]C1CC2C(=O)NC(B3OC4CC5CC(C5(C)C)C4(C)O3)CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1.[CH3-].[Y]
InChIInChI=1S/C30H49BN3O6.CH3.Y/c1-18-14-21-25(35)33-24(31-39-23-16-19-15-22(29(19,5)6)30(23,7)40-31)13-11-9-8-10-12-20(26(36)34(21)17-18)32-27(37)38-28(2,3)4;;/h18-24H,1,8-17H2,2-7H3,(H,32,37)(H,33,35);1H3;/q2*-1;
InChIKeyNEWRCRFNUVIWBG-UHFFFAOYSA-N
MW662.49 g/mol
LogP4.49
Rot. Bonds2

About tert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium

tert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium (PubChem CID 59320103) has the molecular formula C31H52BN3O6Y-2 and a molecular weight of 662.49 g/mol. Its IUPAC name is tert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium.

Molecular Properties

Compound Nametert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium
PubChem CID59320103
Molecular FormulaC31H52BN3O6Y-2
Molecular Weight662.49 g/mol
Exact Mass662.30
IUPAC Nametert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium
SMILES[CH2-]C1CC2C(=O)NC(B3OC4CC5CC(C5(C)C)C4(C)O3)CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1.[CH3-].[Y]
InChIInChI=1S/C30H49BN3O6.CH3.Y/c1-18-14-21-25(35)33-24(31-39-23-16-19-15-22(29(19,5)6)30(23,7)40-31)13-11-9-8-10-12-20(26(36)34(21)17-18)32-27(37)38-28(2,3)4;;/h18-24H,1,8-17H2,2-7H3,(H,32,37)(H,33,35);1H3;/q2*-1;
InChIKeyNEWRCRFNUVIWBG-UHFFFAOYSA-N
XLogP4.49
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.49
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium 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

tert-butyl N-[(3S)-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
CID 143689937
[(3S,13R,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 59320052
[(13S,16S,18R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-13-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 25152235
[(13R,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadecan-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 70300266
tert-butyl N-[(3S,13S,16S)-13-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-3-yl]carbamate
CID 70298914
[(5E,13R,16S,18R)-3-methyl-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 70882038
(1S,4R,6R,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 71101197
tert-butyl N-[(1S,4R,6R,14S,18R)-18-hydroxy-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 67575114
methyl (3S,9E,13S,16S,18S)-18-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
CID 58928124
[(5E,13R,18R)-3-[(4-methoxyphenyl)methyl]-2,15-dioxo-13-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,3,14-triazabicyclo[14.3.0]nonadec-5-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 70298708
(2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
CID 134692393
tert-butyl N-[(1S,4R,7Z,14S,18R)-4-acetyl-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 59167823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium?
The IUPAC name of tert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium (CID 59320103) is tert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium.
What is the SMILES notation for tert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium?
The canonical SMILES for tert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium is [CH2-]C1CC2C(=O)NC(B3OC4CC5CC(C5(C)C)C4(C)O3)CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1.[CH3-].[Y].
What is the InChIKey of tert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium?
The InChIKey is NEWRCRFNUVIWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49BN3O6.CH3.Y/c1-18-14-21-25(35)33-24(31-39-23-16-19-15-22(29(19,5)6)30(23,7)40-31)13-11-9-8-10-12-20(26(36)34(21)17-18)32-27(37)38-28(2,3)4;;/h18-24H,1,8-17H2,2-7H3,(H,32,37)(H,33,35);1H3;/q2*-1;.
What are the key properties of tert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium?
tert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium has a molecular weight of 662.49 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[15-methanidyl-2,12-dioxo-10-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)-1,11-diazabicyclo[11.3.0]hexadecan-3-yl]carbamate;carbanide;yttrium is sourced from PubChem (CID 59320103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).