tert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate

C34H38Cl2N8O8 — CID 122610185

IUPACtert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate
SMILESCOc1cc(OC)c(Cl)c(N(C(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2cc(N(C(=O)OC(C)(C)C)c3nn(C)cc3N=O)ncn2)c1Cl
InChIInChI=1S/C34H38Cl2N8O8/c1-33(2,3)51-31(46)43(29-21(40-48)18-41(7)39-29)25-16-24(37-19-38-25)42(17-20-13-11-10-12-14-20)30(45)44(32(47)52-34(4,5)6)28-26(35)22(49-8)15-23(50-9)27(28)36/h10-16,18-19H,17H2,1-9H3
InChIKeyZZILULQXPVGFEP-UHFFFAOYSA-N
MW757.63 g/mol
LogP8.57
Rot. Bonds9

About tert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate

tert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate (PubChem CID 122610185) has the molecular formula C34H38Cl2N8O8 and a molecular weight of 757.63 g/mol. Its IUPAC name is tert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate
PubChem CID122610185
Molecular FormulaC34H38Cl2N8O8
Molecular Weight757.63 g/mol
Exact Mass756.22
IUPAC Nametert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate
SMILESCOc1cc(OC)c(Cl)c(N(C(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2cc(N(C(=O)OC(C)(C)C)c3nn(C)cc3N=O)ncn2)c1Cl
InChIInChI=1S/C34H38Cl2N8O8/c1-33(2,3)51-31(46)43(29-21(40-48)18-41(7)39-29)25-16-24(37-19-38-25)42(17-20-13-11-10-12-14-20)30(45)44(32(47)52-34(4,5)6)28-26(35)22(49-8)15-23(50-9)27(28)36/h10-16,18-19H,17H2,1-9H3
InChIKeyZZILULQXPVGFEP-UHFFFAOYSA-N
XLogP8.57
TPSA170.88 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.63
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate?
The IUPAC name of tert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate (CID 122610185) is tert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate is COc1cc(OC)c(Cl)c(N(C(=O)OC(C)(C)C)C(=O)N(Cc2ccccc2)c2cc(N(C(=O)OC(C)(C)C)c3nn(C)cc3N=O)ncn2)c1Cl.
What is the InChIKey of tert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate?
The InChIKey is ZZILULQXPVGFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2N8O8/c1-33(2,3)51-31(46)43(29-21(40-48)18-41(7)39-29)25-16-24(37-19-38-25)42(17-20-13-11-10-12-14-20)30(45)44(32(47)52-34(4,5)6)28-26(35)22(49-8)15-23(50-9)27(28)36/h10-16,18-19H,17H2,1-9H3.
What are the key properties of tert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate?
tert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate has a molecular weight of 757.63 g/mol, XLogP of 8.57, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[benzyl-[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]pyrimidin-4-yl]-N-(1-methyl-4-nitrosopyrazol-3-yl)carbamate is sourced from PubChem (CID 122610185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).