tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate

C30H43N5O7 — CID 91463734

IUPACtert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NCCCCC(NC(=O)COCCOCCN)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C30H43N5O7/c1-30(2,3)42-29(39)34-24-14-12-22(13-15-24)27(37)32-17-8-7-11-25(28(38)33-23-9-5-4-6-10-23)35-26(36)21-41-20-19-40-18-16-31/h4-6,9-10,12-15,25H,7-8,11,16-21,31H2,1-3H3,(H,32,37)(H,33,38)(H,34,39)(H,35,36)
InChIKeyKJLQFRNLEYKIFY-UHFFFAOYSA-N
MW585.70 g/mol
LogP3.05
Rot. Bonds17

About tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate (PubChem CID 91463734) has the molecular formula C30H43N5O7 and a molecular weight of 585.70 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate
PubChem CID91463734
Molecular FormulaC30H43N5O7
Molecular Weight585.70 g/mol
Exact Mass585.32
IUPAC Nametert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NCCCCC(NC(=O)COCCOCCN)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C30H43N5O7/c1-30(2,3)42-29(39)34-24-14-12-22(13-15-24)27(37)32-17-8-7-11-25(28(38)33-23-9-5-4-6-10-23)35-26(36)21-41-20-19-40-18-16-31/h4-6,9-10,12-15,25H,7-8,11,16-21,31H2,1-3H3,(H,32,37)(H,33,38)(H,34,39)(H,35,36)
InChIKeyKJLQFRNLEYKIFY-UHFFFAOYSA-N
XLogP3.05
TPSA170.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.70
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate (CID 91463734) is tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)NCCCCC(NC(=O)COCCOCCN)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate?
The InChIKey is KJLQFRNLEYKIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O7/c1-30(2,3)42-29(39)34-24-14-12-22(13-15-24)27(37)32-17-8-7-11-25(28(38)33-23-9-5-4-6-10-23)35-26(36)21-41-20-19-40-18-16-31/h4-6,9-10,12-15,25H,7-8,11,16-21,31H2,1-3H3,(H,32,37)(H,33,38)(H,34,39)(H,35,36).
What are the key properties of tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate has a molecular weight of 585.70 g/mol, XLogP of 3.05, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 91463734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).