tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate

C35H46N4O7 — CID 70058584

IUPACtert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
SMILESCOc1c(C(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)ccc(C(=O)N(C)c2ccc(C)cc2OCCCCN)c1N
InChIInChI=1S/C35H46N4O7/c1-23-14-17-27(29(22-23)45-20-10-9-18-36)39(5)33(41)25-15-16-26(32(43-6)30(25)37)31(40)24-12-7-8-13-28(24)44-21-11-19-38-34(42)46-35(2,3)4/h7-8,12-17,22H,9-11,18-21,36-37H2,1-6H3,(H,38,42)
InChIKeyCTBKHBIXRNJIJS-UHFFFAOYSA-N
MW634.77 g/mol
LogP5.50
Rot. Bonds15

About tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate (PubChem CID 70058584) has the molecular formula C35H46N4O7 and a molecular weight of 634.77 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
PubChem CID70058584
Molecular FormulaC35H46N4O7
Molecular Weight634.77 g/mol
Exact Mass634.34
IUPAC Nametert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
SMILESCOc1c(C(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)ccc(C(=O)N(C)c2ccc(C)cc2OCCCCN)c1N
InChIInChI=1S/C35H46N4O7/c1-23-14-17-27(29(22-23)45-20-10-9-18-36)39(5)33(41)25-15-16-26(32(43-6)30(25)37)31(40)24-12-7-8-13-28(24)44-21-11-19-38-34(42)46-35(2,3)4/h7-8,12-17,22H,9-11,18-21,36-37H2,1-6H3,(H,38,42)
InChIKeyCTBKHBIXRNJIJS-UHFFFAOYSA-N
XLogP5.50
TPSA155.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate (CID 70058584) is tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate is COc1c(C(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)ccc(C(=O)N(C)c2ccc(C)cc2OCCCCN)c1N.
What is the InChIKey of tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate?
The InChIKey is CTBKHBIXRNJIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O7/c1-23-14-17-27(29(22-23)45-20-10-9-18-36)39(5)33(41)25-15-16-26(32(43-6)30(25)37)31(40)24-12-7-8-13-28(24)44-21-11-19-38-34(42)46-35(2,3)4/h7-8,12-17,22H,9-11,18-21,36-37H2,1-6H3,(H,38,42).
What are the key properties of tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate?
tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate has a molecular weight of 634.77 g/mol, XLogP of 5.50, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 70058584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).