tert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate

C34H38N4O6 — CID 70243024

IUPACtert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate
SMILESCCCCC(C(=O)N(CC1=CC=CC(=O)C1=O)c1ccccc1)n1c(C2C=CC=CC2)ncc(NC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C34H38N4O6/c1-5-6-19-27(32(42)37(25-17-11-8-12-18-25)22-24-16-13-20-28(39)29(24)40)38-30(23-14-9-7-10-15-23)35-21-26(31(38)41)36-33(43)44-34(2,3)4/h7-14,16-18,20-21,23,27H,5-6,15,19,22H2,1-4H3,(H,36,43)
InChIKeyHLYLFXXNXWRUEG-UHFFFAOYSA-N
MW598.70 g/mol
LogP5.59
Rot. Bonds10

About tert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate

tert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate (PubChem CID 70243024) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is tert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate
PubChem CID70243024
Molecular FormulaC34H38N4O6
Molecular Weight598.70 g/mol
Exact Mass598.28
IUPAC Nametert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate
SMILESCCCCC(C(=O)N(CC1=CC=CC(=O)C1=O)c1ccccc1)n1c(C2C=CC=CC2)ncc(NC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C34H38N4O6/c1-5-6-19-27(32(42)37(25-17-11-8-12-18-25)22-24-16-13-20-28(39)29(24)40)38-30(23-14-9-7-10-15-23)35-21-26(31(38)41)36-33(43)44-34(2,3)4/h7-14,16-18,20-21,23,27H,5-6,15,19,22H2,1-4H3,(H,36,43)
InChIKeyHLYLFXXNXWRUEG-UHFFFAOYSA-N
XLogP5.59
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate (CID 70243024) is tert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate is CCCCC(C(=O)N(CC1=CC=CC(=O)C1=O)c1ccccc1)n1c(C2C=CC=CC2)ncc(NC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate?
The InChIKey is HLYLFXXNXWRUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O6/c1-5-6-19-27(32(42)37(25-17-11-8-12-18-25)22-24-16-13-20-28(39)29(24)40)38-30(23-14-9-7-10-15-23)35-21-26(31(38)41)36-33(43)44-34(2,3)4/h7-14,16-18,20-21,23,27H,5-6,15,19,22H2,1-4H3,(H,36,43).
What are the key properties of tert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate?
tert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate has a molecular weight of 598.70 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclohexa-2,4-dien-1-yl-1-[1-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-1-oxohexan-2-yl]-6-oxopyrimidin-5-yl]carbamate is sourced from PubChem (CID 70243024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).