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

C32H46ClN7O5+2 — CID 91899398

IUPAC[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3-methylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3-methyl-1-oxobutan-2-yl]azanium
SMILESCC[C@@H](COC(=O)[C@@H]([NH3+])C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H]([NH3+])C(C)C)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C32H44ClN7O5/c1-7-23(15-44-30(42)26(34)17(2)3)38-32-37-13-19(6)28(40-32)21-12-24(36-14-21)29(41)39-25(20-9-8-10-22(33)11-20)16-45-31(43)27(35)18(4)5/h8-14,17-18,23,25-27,36H,7,15-16,34-35H2,1-6H3,(H,39,41)(H,37,38,40)/p+2/t23-,25+,26-,27-/m0/s1
InChIKeyHWLUPDWEMKIBKG-KMQNXVAFSA-P
MW644.22 g/mol
LogP2.71
Rot. Bonds15

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

[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3-methylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3-methyl-1-oxobutan-2-yl]azanium (PubChem CID 91899398) has the molecular formula C32H46ClN7O5+2 and a molecular weight of 644.22 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3-methylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3-methyl-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3-methylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3-methyl-1-oxobutan-2-yl]azanium
PubChem CID91899398
Molecular FormulaC32H46ClN7O5+2
Molecular Weight644.22 g/mol
Exact Mass643.32
IUPAC Name[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3-methylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3-methyl-1-oxobutan-2-yl]azanium
SMILESCC[C@@H](COC(=O)[C@@H]([NH3+])C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H]([NH3+])C(C)C)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C32H44ClN7O5/c1-7-23(15-44-30(42)26(34)17(2)3)38-32-37-13-19(6)28(40-32)21-12-24(36-14-21)29(41)39-25(20-9-8-10-22(33)11-20)16-45-31(43)27(35)18(4)5/h8-14,17-18,23,25-27,36H,7,15-16,34-35H2,1-6H3,(H,39,41)(H,37,38,40)/p+2/t23-,25+,26-,27-/m0/s1
InChIKeyHWLUPDWEMKIBKG-KMQNXVAFSA-P
XLogP2.71
TPSA190.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.22
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3-methylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3-methyl-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3-methylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3-methyl-1-oxobutan-2-yl]azanium (CID 91899398) is [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3-methylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3-methyl-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3-methylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3-methyl-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3-methylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3-methyl-1-oxobutan-2-yl]azanium is CC[C@@H](COC(=O)[C@@H]([NH3+])C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H]([NH3+])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-methylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3-methyl-1-oxobutan-2-yl]azanium?
The InChIKey is HWLUPDWEMKIBKG-KMQNXVAFSA-P. The full InChI is InChI=1S/C32H44ClN7O5/c1-7-23(15-44-30(42)26(34)17(2)3)38-32-37-13-19(6)28(40-32)21-12-24(36-14-21)29(41)39-25(20-9-8-10-22(33)11-20)16-45-31(43)27(35)18(4)5/h8-14,17-18,23,25-27,36H,7,15-16,34-35H2,1-6H3,(H,39,41)(H,37,38,40)/p+2/t23-,25+,26-,27-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3-methylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3-methyl-1-oxobutan-2-yl]azanium?
[(2S)-1-[(2S)-2-[[4-[2-[[(2S)-1-[(2S)-2-azaniumyl-3-methylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3-methyl-1-oxobutan-2-yl]azanium has a molecular weight of 644.22 g/mol, XLogP of 2.71, 15 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-methylbutanoyl]oxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-(3-chlorophenyl)ethoxy]-3-methyl-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91899398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).