[(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate

C32H44ClN7O5 — CID 68852948

IUPAC[(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate
SMILESCC[C@H](COC(=O)[C@@H](N)C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)NC(COC(=O)[C@@H](N)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)/t23-,25?,26+,27+/m1/s1
InChIKeyHWLUPDWEMKIBKG-YAKXMBEYSA-N
MW642.20 g/mol
LogP4.15
Rot. Bonds15

About [(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate

[(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 68852948) has the molecular formula C32H44ClN7O5 and a molecular weight of 642.20 g/mol. Its IUPAC name is [(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate
PubChem CID68852948
Molecular FormulaC32H44ClN7O5
Molecular Weight642.20 g/mol
Exact Mass641.31
IUPAC Name[(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate
SMILESCC[C@H](COC(=O)[C@@H](N)C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)NC(COC(=O)[C@@H](N)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)/t23-,25?,26+,27+/m1/s1
InChIKeyHWLUPDWEMKIBKG-YAKXMBEYSA-N
XLogP4.15
TPSA187.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.20
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate (CID 68852948) is [(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate is CC[C@H](COC(=O)[C@@H](N)C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)NC(COC(=O)[C@@H](N)C(C)C)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is HWLUPDWEMKIBKG-YAKXMBEYSA-N. 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)/t23-,25?,26+,27+/m1/s1.
What are the key properties of [(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate?
[(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 642.20 g/mol, XLogP of 4.15, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 68852948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).