[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium

C34H50ClN7O5+2 — CID 91899410

IUPAC[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium
SMILESCC[C@@H](COC(=O)[C@@H]([NH3+])C(C)(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H]([NH3+])C(C)(C)C)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C34H48ClN7O5/c1-9-23(17-46-30(44)27(36)33(3,4)5)40-32-39-15-19(2)26(42-32)21-14-24(38-16-21)29(43)41-25(20-11-10-12-22(35)13-20)18-47-31(45)28(37)34(6,7)8/h10-16,23,25,27-28,38H,9,17-18,36-37H2,1-8H3,(H,41,43)(H,39,40,42)/p+2/t23-,25+,27+,28+/m0/s1
InChIKeyBPIAJRURPFXPHJ-LPWJOBEDSA-P
MW672.27 g/mol
LogP3.49
Rot. Bonds13

About [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium

[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium (PubChem CID 91899410) has the molecular formula C34H50ClN7O5+2 and a molecular weight of 672.27 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium
PubChem CID91899410
Molecular FormulaC34H50ClN7O5+2
Molecular Weight672.27 g/mol
Exact Mass671.36
IUPAC Name[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium
SMILESCC[C@@H](COC(=O)[C@@H]([NH3+])C(C)(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H]([NH3+])C(C)(C)C)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C34H48ClN7O5/c1-9-23(17-46-30(44)27(36)33(3,4)5)40-32-39-15-19(2)26(42-32)21-14-24(38-16-21)29(43)41-25(20-11-10-12-22(35)13-20)18-47-31(45)28(37)34(6,7)8/h10-16,23,25,27-28,38H,9,17-18,36-37H2,1-8H3,(H,41,43)(H,39,40,42)/p+2/t23-,25+,27+,28+/m0/s1
InChIKeyBPIAJRURPFXPHJ-LPWJOBEDSA-P
XLogP3.49
TPSA190.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.27
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium (CID 91899410) is [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium is CC[C@@H](COC(=O)[C@@H]([NH3+])C(C)(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H]([NH3+])C(C)(C)C)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium?
The InChIKey is BPIAJRURPFXPHJ-LPWJOBEDSA-P. The full InChI is InChI=1S/C34H48ClN7O5/c1-9-23(17-46-30(44)27(36)33(3,4)5)40-32-39-15-19(2)26(42-32)21-14-24(38-16-21)29(43)41-25(20-11-10-12-22(35)13-20)18-47-31(45)28(37)34(6,7)8/h10-16,23,25,27-28,38H,9,17-18,36-37H2,1-8H3,(H,41,43)(H,39,40,42)/p+2/t23-,25+,27+,28+/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium?
[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium has a molecular weight of 672.27 g/mol, XLogP of 3.49, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3,3-dimethylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3,3-dimethyl-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91899410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).