tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate

C27H34BN5O5 — CID 143824702

IUPACtert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate
SMILESCC(C)(C)OC(=O)N/C=N/c1ccc(CCc2ccc(N/C(=B/OC#N)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H34BN5O5/c1-26(2,3)37-24(34)31-18-30-21-13-9-19(10-14-21)7-8-20-11-15-22(16-12-20)32-23(28-36-17-29)33-25(35)38-27(4,5)6/h9-16,18,32H,7-8H2,1-6H3,(H,33,35)(H,30,31,34)
InChIKeyPWJKXRBTCOQWEP-UHFFFAOYSA-N
MW519.41 g/mol
LogP4.80
Rot. Bonds9

About tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate

tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate (PubChem CID 143824702) has the molecular formula C27H34BN5O5 and a molecular weight of 519.41 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate
PubChem CID143824702
Molecular FormulaC27H34BN5O5
Molecular Weight519.41 g/mol
Exact Mass519.27
IUPAC Nametert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate
SMILESCC(C)(C)OC(=O)N/C=N/c1ccc(CCc2ccc(N/C(=B/OC#N)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H34BN5O5/c1-26(2,3)37-24(34)31-18-30-21-13-9-19(10-14-21)7-8-20-11-15-22(16-12-20)32-23(28-36-17-29)33-25(35)38-27(4,5)6/h9-16,18,32H,7-8H2,1-6H3,(H,33,35)(H,30,31,34)
InChIKeyPWJKXRBTCOQWEP-UHFFFAOYSA-N
XLogP4.80
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[[(4Z,5Z)-7-[5-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenoxy]pentoxy]-4-ethylideneocta-5,7-dienyl]amino]-cyanatoboranylidenemethyl]carbamate
CID 142215686
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 170781635
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
tert-butyl N-[N'-[4-[(4-aminophenyl)carbamoylamino]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135926359
tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
CID 66988932
tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane
CID 166075186
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
tert-butyl N-[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]ethyl]carbamate
CID 146853096
tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate
CID 86859446
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate (CID 143824702) is tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate is CC(C)(C)OC(=O)N/C=N/c1ccc(CCc2ccc(N/C(=B/OC#N)NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate?
The InChIKey is PWJKXRBTCOQWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BN5O5/c1-26(2,3)37-24(34)31-18-30-21-13-9-19(10-14-21)7-8-20-11-15-22(16-12-20)32-23(28-36-17-29)33-25(35)38-27(4,5)6/h9-16,18,32H,7-8H2,1-6H3,(H,33,35)(H,30,31,34).
What are the key properties of tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate?
tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate has a molecular weight of 519.41 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[4-[[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]phenyl]ethyl]phenyl]iminomethyl]carbamate is sourced from PubChem (CID 143824702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).