tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H42N4O7 — CID 22981272

IUPACtert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1OC
InChIInChI=1S/C26H42N4O7/c1-12-27-20(29-21(31)35-24(2,3)4)28-18-15-13-14-17(19(18)34-11)16-30(22(32)36-25(5,6)7)23(33)37-26(8,9)10/h13-15H,12,16H2,1-11H3,(H2,27,28,29,31)
InChIKeyDZSFWHWNIZRXPJ-UHFFFAOYSA-N
MW522.64 g/mol
LogP5.68
Rot. Bonds5

About tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 22981272) has the molecular formula C26H42N4O7 and a molecular weight of 522.64 g/mol. Its IUPAC name is tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID22981272
Molecular FormulaC26H42N4O7
Molecular Weight522.64 g/mol
Exact Mass522.31
IUPAC Nametert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1OC
InChIInChI=1S/C26H42N4O7/c1-12-27-20(29-21(31)35-24(2,3)4)28-18-15-13-14-17(19(18)34-11)16-30(22(32)36-25(5,6)7)23(33)37-26(8,9)10/h13-15H,12,16H2,1-11H3,(H2,27,28,29,31)
InChIKeyDZSFWHWNIZRXPJ-UHFFFAOYSA-N
XLogP5.68
TPSA127.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 22981272) is tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1OC.
What is the InChIKey of tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is DZSFWHWNIZRXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O7/c1-12-27-20(29-21(31)35-24(2,3)4)28-18-15-13-14-17(19(18)34-11)16-30(22(32)36-25(5,6)7)23(33)37-26(8,9)10/h13-15H,12,16H2,1-11H3,(H2,27,28,29,31).
What are the key properties of tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 522.64 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 22981272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).