tert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate

C29H39N3O7 — CID 87264337

IUPACtert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate
SMILESCCCCCC(CN(C=O)OCc1ccccc1)C(=O)N(C)N(C(=O)OC(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C29H39N3O7/c1-6-7-9-15-23(18-31(20-33)38-19-22-13-10-8-11-14-22)27(34)30(5)32(28(35)39-29(2,3)4)24-16-12-17-25-26(24)37-21-36-25/h8,10-14,16-17,20,23H,6-7,9,15,18-19,21H2,1-5H3
InChIKeyIXXYGCMLHUVVQP-UHFFFAOYSA-N
MW541.65 g/mol
LogP5.32
Rot. Bonds12

About tert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate

tert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate (PubChem CID 87264337) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate
PubChem CID87264337
Molecular FormulaC29H39N3O7
Molecular Weight541.65 g/mol
Exact Mass541.28
IUPAC Nametert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate
SMILESCCCCCC(CN(C=O)OCc1ccccc1)C(=O)N(C)N(C(=O)OC(C)(C)C)c1cccc2c1OCO2
InChIInChI=1S/C29H39N3O7/c1-6-7-9-15-23(18-31(20-33)38-19-22-13-10-8-11-14-22)27(34)30(5)32(28(35)39-29(2,3)4)24-16-12-17-25-26(24)37-21-36-25/h8,10-14,16-17,20,23H,6-7,9,15,18-19,21H2,1-5H3
InChIKeyIXXYGCMLHUVVQP-UHFFFAOYSA-N
XLogP5.32
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate?
The IUPAC name of tert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate (CID 87264337) is tert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate.
What is the SMILES notation for tert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate?
The canonical SMILES for tert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate is CCCCCC(CN(C=O)OCc1ccccc1)C(=O)N(C)N(C(=O)OC(C)(C)C)c1cccc2c1OCO2.
What is the InChIKey of tert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate?
The InChIKey is IXXYGCMLHUVVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-6-7-9-15-23(18-31(20-33)38-19-22-13-10-8-11-14-22)27(34)30(5)32(28(35)39-29(2,3)4)24-16-12-17-25-26(24)37-21-36-25/h8,10-14,16-17,20,23H,6-7,9,15,18-19,21H2,1-5H3.
What are the key properties of tert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate?
tert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate has a molecular weight of 541.65 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-benzodioxol-4-yl)-N-[2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl-methylamino]carbamate is sourced from PubChem (CID 87264337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).