[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate

C32H40ClN7O5 — CID 11570966

IUPAC[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC[C@H](COC(=O)[C@@H]1CCCN1)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H]3CCCN3)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C32H40ClN7O5/c1-3-23(17-44-30(42)24-9-5-11-34-24)38-32-37-15-19(2)28(40-32)21-14-26(36-16-21)29(41)39-27(20-7-4-8-22(33)13-20)18-45-31(43)25-10-6-12-35-25/h4,7-8,13-16,23-25,27,34-36H,3,5-6,9-12,17-18H2,1-2H3,(H,39,41)(H,37,38,40)/t23-,24+,25+,27-/m1/s1
InChIKeyUSWNIOYHDFPXKY-DPRQWMOBSA-N
MW638.17 g/mol
LogP3.69
Rot. Bonds13

About [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate

[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 11570966) has the molecular formula C32H40ClN7O5 and a molecular weight of 638.17 g/mol. Its IUPAC name is [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID11570966
Molecular FormulaC32H40ClN7O5
Molecular Weight638.17 g/mol
Exact Mass637.28
IUPAC Name[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate
SMILESCC[C@H](COC(=O)[C@@H]1CCCN1)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H]3CCCN3)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C32H40ClN7O5/c1-3-23(17-44-30(42)24-9-5-11-34-24)38-32-37-15-19(2)28(40-32)21-14-26(36-16-21)29(41)39-27(20-7-4-8-22(33)13-20)18-45-31(43)25-10-6-12-35-25/h4,7-8,13-16,23-25,27,34-36H,3,5-6,9-12,17-18H2,1-2H3,(H,39,41)(H,37,38,40)/t23-,24+,25+,27-/m1/s1
InChIKeyUSWNIOYHDFPXKY-DPRQWMOBSA-N
XLogP3.69
TPSA159.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.17
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate (CID 11570966) is [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate is CC[C@H](COC(=O)[C@@H]1CCCN1)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H]3CCCN3)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is USWNIOYHDFPXKY-DPRQWMOBSA-N. The full InChI is InChI=1S/C32H40ClN7O5/c1-3-23(17-44-30(42)24-9-5-11-34-24)38-32-37-15-19(2)28(40-32)21-14-26(36-16-21)29(41)39-27(20-7-4-8-22(33)13-20)18-45-31(43)25-10-6-12-35-25/h4,7-8,13-16,23-25,27,34-36H,3,5-6,9-12,17-18H2,1-2H3,(H,39,41)(H,37,38,40)/t23-,24+,25+,27-/m1/s1.
What are the key properties of [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate?
[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 638.17 g/mol, XLogP of 3.69, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 11570966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).