tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate

C22H37N3O7 — CID 144860171

IUPACtert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N(CCC#CCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O7/c1-20(2,3)30-17(27)23-16(24-18(28)31-21(4,5)6)25(14-12-10-11-13-15-26)19(29)32-22(7,8)9/h26H,12-15H2,1-9H3,(H,23,24,27,28)
InChIKeySLYXEDUBYOJNEA-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate

tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate (PubChem CID 144860171) has the molecular formula C22H37N3O7 and a molecular weight of 455.55 g/mol. Its IUPAC name is tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate
PubChem CID144860171
Molecular FormulaC22H37N3O7
Molecular Weight455.55 g/mol
Exact Mass455.26
IUPAC Nametert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N(CCC#CCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O7/c1-20(2,3)30-17(27)23-16(24-18(28)31-21(4,5)6)25(14-12-10-11-13-15-26)19(29)32-22(7,8)9/h26H,12-15H2,1-9H3,(H,23,24,27,28)
InChIKeySLYXEDUBYOJNEA-UHFFFAOYSA-N
XLogP3.82
TPSA126.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate?
The IUPAC name of tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate (CID 144860171) is tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate?
The canonical SMILES for tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N(CCC#CCCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate?
The InChIKey is SLYXEDUBYOJNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O7/c1-20(2,3)30-17(27)23-16(24-18(28)31-21(4,5)6)25(14-12-10-11-13-15-26)19(29)32-22(7,8)9/h26H,12-15H2,1-9H3,(H,23,24,27,28).
What are the key properties of tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate?
tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate has a molecular weight of 455.55 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate is sourced from PubChem (CID 144860171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).