tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C34H49BrN6O8 — CID 137491919

IUPACtert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C34H49BrN6O8/c1-31(2,3)46-27(42)40(28(43)47-32(4,5)6)25-24(39-18-16-38(17-19-39)23-15-13-14-22(35)20-23)21-36-26(37-25)41(29(44)48-33(7,8)9)30(45)49-34(10,11)12/h13-15,20-21H,16-19H2,1-12H3
InChIKeyMJUQZGQWRHRGOP-UHFFFAOYSA-N
MW749.70 g/mol
LogP7.92
Rot. Bonds4

About tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 137491919) has the molecular formula C34H49BrN6O8 and a molecular weight of 749.70 g/mol. Its IUPAC name is tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID137491919
Molecular FormulaC34H49BrN6O8
Molecular Weight749.70 g/mol
Exact Mass748.28
IUPAC Nametert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C34H49BrN6O8/c1-31(2,3)46-27(42)40(28(43)47-32(4,5)6)25-24(39-18-16-38(17-19-39)23-15-13-14-22(35)20-23)21-36-26(37-25)41(29(44)48-33(7,8)9)30(45)49-34(10,11)12/h13-15,20-21H,16-19H2,1-12H3
InChIKeyMJUQZGQWRHRGOP-UHFFFAOYSA-N
XLogP7.92
TPSA143.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.70
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 137491919) is tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is MJUQZGQWRHRGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49BrN6O8/c1-31(2,3)46-27(42)40(28(43)47-32(4,5)6)25-24(39-18-16-38(17-19-39)23-15-13-14-22(35)20-23)21-36-26(37-25)41(29(44)48-33(7,8)9)30(45)49-34(10,11)12/h13-15,20-21H,16-19H2,1-12H3.
What are the key properties of tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 749.70 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 137491919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).