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

C34H36N4O6 — CID 70243025

IUPACtert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
SMILESCCC(CCC(=O)N(CC1=CC=CC(=O)C1=O)c1ccccc1)n1c(-c2ccccc2)ncc(NC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C34H36N4O6/c1-5-25(19-20-29(40)37(26-16-10-7-11-17-26)22-24-15-12-18-28(39)30(24)41)38-31(23-13-8-6-9-14-23)35-21-27(32(38)42)36-33(43)44-34(2,3)4/h6-18,21,25H,5,19-20,22H2,1-4H3,(H,36,43)
InChIKeyOXWHUMIUBHWHNO-UHFFFAOYSA-N
MW596.68 g/mol
LogP5.66
Rot. Bonds10

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

tert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate (PubChem CID 70243025) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
PubChem CID70243025
Molecular FormulaC34H36N4O6
Molecular Weight596.68 g/mol
Exact Mass596.26
IUPAC Nametert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
SMILESCCC(CCC(=O)N(CC1=CC=CC(=O)C1=O)c1ccccc1)n1c(-c2ccccc2)ncc(NC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C34H36N4O6/c1-5-25(19-20-29(40)37(26-16-10-7-11-17-26)22-24-15-12-18-28(39)30(24)41)38-31(23-13-8-6-9-14-23)35-21-27(32(38)42)36-33(43)44-34(2,3)4/h6-18,21,25H,5,19-20,22H2,1-4H3,(H,36,43)
InChIKeyOXWHUMIUBHWHNO-UHFFFAOYSA-N
XLogP5.66
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 55.66
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'}

Analyze tert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 70239619
tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate
CID 54476637
tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate
CID 70239339
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid
CID 70240797
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate
CID 107240144
tert-butyl N-(2-oxoazepin-3-yl)carbamate
CID 21224786
tert-butyl N-[2-(heptan-4-ylamino)phenyl]carbamate
CID 107240279
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tripyridin-2-ylphosphanium
CID 159133812
tert-butyl N-[2-[3-[[5-(dimethylamino)-2-pyridinyl]amino]-3-oxopropyl]phenyl]carbamate
CID 100737817
diethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
CID 175449754
ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate
CID 70516358
tert-butyl N-[1-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxybenzimidazol-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate (CID 70243025) is tert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate is CCC(CCC(=O)N(CC1=CC=CC(=O)C1=O)c1ccccc1)n1c(-c2ccccc2)ncc(NC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?
The InChIKey is OXWHUMIUBHWHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6/c1-5-25(19-20-29(40)37(26-16-10-7-11-17-26)22-24-15-12-18-28(39)30(24)41)38-31(23-13-8-6-9-14-23)35-21-27(32(38)42)36-33(43)44-34(2,3)4/h6-18,21,25H,5,19-20,22H2,1-4H3,(H,36,43).
What are the key properties of tert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?
tert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate has a molecular weight of 596.68 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methyl]anilino]-6-oxohexan-3-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 70243025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).