bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate

C102H128Br2N12O12 — CID 157280500

IUPACbis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
SMILESCc1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)C(c2nc(C)c(-c3ccccc3)c(=O)n2Cc2ccccc2)C(C)C)cc1.Cc1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)C(c2nc(C)c(Br)c(=O)n2Cc2ccccc2)C(C)C)cc1.Cc1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)C(c2nc(C)c(Br)c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C38H46N4O4.2C32H41BrN4O4/c1-26(2)33(41(35(43)31-21-19-27(3)20-22-31)24-14-23-39-37(45)46-38(5,6)7)34-40-28(4)32(30-17-12-9-13-18-30)36(44)42(34)25-29-15-10-8-11-16-29;2*1-21(2)27(28-35-23(4)26(33)30(39)37(28)20-24-12-9-8-10-13-24)36(29(38)25-16-14-22(3)15-17-25)19-11-18-34-31(40)41-32(5,6)7/h8-13,15-22,26,33H,14,23-25H2,1-7H3,(H,39,45);2*8-10,12-17,21,27H,11,18-20H2,1-7H3,(H,34,40)
InChIKeyAZPLMALJEXPRDK-UHFFFAOYSA-N
MW1874.03 g/mol
LogP20.18
Rot. Bonds31

About bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate

bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate (PubChem CID 157280500) has the molecular formula C102H128Br2N12O12 and a molecular weight of 1874.03 g/mol. Its IUPAC name is bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate.

Molecular Properties

Compound Namebis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
PubChem CID157280500
Molecular FormulaC102H128Br2N12O12
Molecular Weight1874.03 g/mol
Exact Mass1870.81
IUPAC Namebis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
SMILESCc1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)C(c2nc(C)c(-c3ccccc3)c(=O)n2Cc2ccccc2)C(C)C)cc1.Cc1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)C(c2nc(C)c(Br)c(=O)n2Cc2ccccc2)C(C)C)cc1.Cc1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)C(c2nc(C)c(Br)c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C38H46N4O4.2C32H41BrN4O4/c1-26(2)33(41(35(43)31-21-19-27(3)20-22-31)24-14-23-39-37(45)46-38(5,6)7)34-40-28(4)32(30-17-12-9-13-18-30)36(44)42(34)25-29-15-10-8-11-16-29;2*1-21(2)27(28-35-23(4)26(33)30(39)37(28)20-24-12-9-8-10-13-24)36(29(38)25-16-14-22(3)15-17-25)19-11-18-34-31(40)41-32(5,6)7/h8-13,15-22,26,33H,14,23-25H2,1-7H3,(H,39,45);2*8-10,12-17,21,27H,11,18-20H2,1-7H3,(H,34,40)
InChIKeyAZPLMALJEXPRDK-UHFFFAOYSA-N
XLogP20.18
TPSA280.59 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001874.03
LogP ≤ 520.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate
CID 68900170
N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
CID 21076869
tert-butyl N-[3-[[1-[5-[(3-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 68820616
tert-butyl N-[3-[[1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-(3,4-dichlorobenzoyl)amino]propyl]carbamate
CID 68891934
N-(3-aminopropyl)-N-[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide;tert-butyl N-[3-[[1-(1-benzyl-5-oxo-4-propan-2-ylideneimidazol-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 159906405
tert-butyl N-[3-[1-(6-benzyl-3-bromo-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-methoxybenzoyl)amino]propyl]carbamate
CID 68974483
N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 22172601
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
N-(3-aminopropyl)-N-[1-[1-benzyl-4-methyl-5-(morpholine-4-carbonyl)-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
CID 10347763
tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 58378181
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide
CID 11548661
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide;tetrahydrochloride
CID 54757526

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate?
The IUPAC name of bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate (CID 157280500) is bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate.
What is the SMILES notation for bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate?
The canonical SMILES for bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate is Cc1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)C(c2nc(C)c(-c3ccccc3)c(=O)n2Cc2ccccc2)C(C)C)cc1.Cc1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)C(c2nc(C)c(Br)c(=O)n2Cc2ccccc2)C(C)C)cc1.Cc1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)C(c2nc(C)c(Br)c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate?
The InChIKey is AZPLMALJEXPRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O4.2C32H41BrN4O4/c1-26(2)33(41(35(43)31-21-19-27(3)20-22-31)24-14-23-39-37(45)46-38(5,6)7)34-40-28(4)32(30-17-12-9-13-18-30)36(44)42(34)25-29-15-10-8-11-16-29;2*1-21(2)27(28-35-23(4)26(33)30(39)37(28)20-24-12-9-8-10-13-24)36(29(38)25-16-14-22(3)15-17-25)19-11-18-34-31(40)41-32(5,6)7/h8-13,15-22,26,33H,14,23-25H2,1-7H3,(H,39,45);2*8-10,12-17,21,27H,11,18-20H2,1-7H3,(H,34,40).
What are the key properties of bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate?
bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate has a molecular weight of 1874.03 g/mol, XLogP of 20.18, 31 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 157280500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).