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

C27H35ClN6O4 — CID 11591987

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)-2-amino-3-methylbutanoate
SMILESCC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](N)C(C)C)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C27H35ClN6O4/c1-5-20(13-35)32-27-31-11-16(4)24(34-27)18-10-21(30-12-18)25(36)33-22(17-7-6-8-19(28)9-17)14-38-26(37)23(29)15(2)3/h6-12,15,20,22-23,30,35H,5,13-14,29H2,1-4H3,(H,33,36)(H,31,32,34)/t20-,22-,23+/m1/s1
InChIKeyHLHVLUYNTGZGMW-MZYLBHOOSA-N
MW543.07 g/mol
LogP3.61
Rot. Bonds12

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)-2-amino-3-methylbutanoate

[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 11591987) has the molecular formula C27H35ClN6O4 and a molecular weight of 543.07 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)-2-amino-3-methylbutanoate.

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)-2-amino-3-methylbutanoate
PubChem CID11591987
Molecular FormulaC27H35ClN6O4
Molecular Weight543.07 g/mol
Exact Mass542.24
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)-2-amino-3-methylbutanoate
SMILESCC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](N)C(C)C)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C27H35ClN6O4/c1-5-20(13-35)32-27-31-11-16(4)24(34-27)18-10-21(30-12-18)25(36)33-22(17-7-6-8-19(28)9-17)14-38-26(37)23(29)15(2)3/h6-12,15,20,22-23,30,35H,5,13-14,29H2,1-4H3,(H,33,36)(H,31,32,34)/t20-,22-,23+/m1/s1
InChIKeyHLHVLUYNTGZGMW-MZYLBHOOSA-N
XLogP3.61
TPSA155.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.07
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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)-2-amino-3-methylbutanoate?
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)-2-amino-3-methylbutanoate (CID 11591987) 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)-2-amino-3-methylbutanoate.
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)-2-amino-3-methylbutanoate?
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)-2-amino-3-methylbutanoate is CC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](N)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)-2-amino-3-methylbutanoate?
The InChIKey is HLHVLUYNTGZGMW-MZYLBHOOSA-N. The full InChI is InChI=1S/C27H35ClN6O4/c1-5-20(13-35)32-27-31-11-16(4)24(34-27)18-10-21(30-12-18)25(36)33-22(17-7-6-8-19(28)9-17)14-38-26(37)23(29)15(2)3/h6-12,15,20,22-23,30,35H,5,13-14,29H2,1-4H3,(H,33,36)(H,31,32,34)/t20-,22-,23+/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)-2-amino-3-methylbutanoate?
[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 543.07 g/mol, XLogP of 3.61, 12 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)-2-amino-3-methylbutanoate is sourced from PubChem (CID 11591987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).