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

C32H54BN3O6 — CID 143689937

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCCCCC(B2OC3CC4CC(C4(C)C)C3(C)O2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C32H54BN3O6/c1-30(2,3)40-29(39)34-22-15-12-10-8-7-9-11-13-17-26(35-27(37)23-16-14-18-36(23)28(22)38)33-41-25-20-21-19-24(31(21,4)5)32(25,6)42-33/h21-26H,7-20H2,1-6H3,(H,34,39)(H,35,37)/t21?,22-,23?,24?,25?,26?,32?/m0/s1
InChIKeyLOQSCDGYNXFDIX-YBPCEAIMSA-N
MW587.61 g/mol
LogP5.15
Rot. Bonds2

About 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

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 (PubChem CID 143689937) has the molecular formula C32H54BN3O6 and a molecular weight of 587.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID143689937
Molecular FormulaC32H54BN3O6
Molecular Weight587.61 g/mol
Exact Mass587.41
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCCCCC(B2OC3CC4CC(C4(C)C)C3(C)O2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C32H54BN3O6/c1-30(2,3)40-29(39)34-22-15-12-10-8-7-9-11-13-17-26(35-27(37)23-16-14-18-36(23)28(22)38)33-41-25-20-21-19-24(31(21,4)5)32(25,6)42-33/h21-26H,7-20H2,1-6H3,(H,34,39)(H,35,37)/t21?,22-,23?,24?,25?,26?,32?/m0/s1
InChIKeyLOQSCDGYNXFDIX-YBPCEAIMSA-N
XLogP5.15
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[(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
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
[(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
[(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
tert-butyl N-[(3S)-2-oxo-1-piperidin-4-ylpiperidin-3-yl]carbamate
CID 27281779
(6E,14R,17S)-14-[(3aS,4S,6S,7aR)-3a,4,5,5,6-pentamethyl-4,6,7,7a-tetrahydrobenzo[d][1,3,2]dioxaborol-2-yl]-6-methyl-1,15-diazabicyclo[15.3.0]icos-6-ene-2,16-dione
CID 173483670
(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-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91536331
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043
(2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
CID 134692393

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1CCCCCCCCCC(B2OC3CC4CC(C4(C)C)C3(C)O2)NC(=O)C2CCCN2C1=O.
What is the InChIKey of 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?
The InChIKey is LOQSCDGYNXFDIX-YBPCEAIMSA-N. The full InChI is InChI=1S/C32H54BN3O6/c1-30(2,3)40-29(39)34-22-15-12-10-8-7-9-11-13-17-26(35-27(37)23-16-14-18-36(23)28(22)38)33-41-25-20-21-19-24(31(21,4)5)32(25,6)42-33/h21-26H,7-20H2,1-6H3,(H,34,39)(H,35,37)/t21?,22-,23?,24?,25?,26?,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 587.61 g/mol, XLogP of 5.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143689937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).