[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate

C28H37ClN6O4 — CID 11497725

IUPAC[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate
SMILESCC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](NC)C(C)C)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C28H37ClN6O4/c1-6-21(14-36)33-28-32-12-17(4)25(35-28)19-11-22(31-13-19)26(37)34-23(18-8-7-9-20(29)10-18)15-39-27(38)24(30-5)16(2)3/h7-13,16,21,23-24,30-31,36H,6,14-15H2,1-5H3,(H,34,37)(H,32,33,35)/t21-,23-,24+/m1/s1
InChIKeyZXLFUIDFBFNHSD-JRFVFWCSSA-N
MW557.10 g/mol
LogP3.87
Rot. Bonds13

About [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate

[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate (PubChem CID 11497725) has the molecular formula C28H37ClN6O4 and a molecular weight of 557.10 g/mol. Its IUPAC name is [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Name[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate
PubChem CID11497725
Molecular FormulaC28H37ClN6O4
Molecular Weight557.10 g/mol
Exact Mass556.26
IUPAC Name[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate
SMILESCC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](NC)C(C)C)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C28H37ClN6O4/c1-6-21(14-36)33-28-32-12-17(4)25(35-28)19-11-22(31-13-19)26(37)34-23(18-8-7-9-20(29)10-18)15-39-27(38)24(30-5)16(2)3/h7-13,16,21,23-24,30-31,36H,6,14-15H2,1-5H3,(H,34,37)(H,32,33,35)/t21-,23-,24+/m1/s1
InChIKeyZXLFUIDFBFNHSD-JRFVFWCSSA-N
XLogP3.87
TPSA141.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.10
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate?
The IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate (CID 11497725) is [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate.
What is the SMILES notation for [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate?
The canonical SMILES for [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate is CC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](NC)C(C)C)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate?
The InChIKey is ZXLFUIDFBFNHSD-JRFVFWCSSA-N. The full InChI is InChI=1S/C28H37ClN6O4/c1-6-21(14-36)33-28-32-12-17(4)25(35-28)19-11-22(31-13-19)26(37)34-23(18-8-7-9-20(29)10-18)15-39-27(38)24(30-5)16(2)3/h7-13,16,21,23-24,30-31,36H,6,14-15H2,1-5H3,(H,34,37)(H,32,33,35)/t21-,23-,24+/m1/s1.
What are the key properties of [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate?
[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate has a molecular weight of 557.10 g/mol, XLogP of 3.87, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 11497725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).