[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate

C38H48ClN7O9 — CID 91899417

IUPAC[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate
SMILESCC[C@@H](COC(=O)CCC(=O)N1CCOCC1)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)CCC(=O)N3CCOCC3)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C38H48ClN7O9/c1-3-29(23-54-34(49)9-7-32(47)45-11-15-52-16-12-45)42-38-41-21-25(2)36(44-38)27-20-30(40-22-27)37(51)43-31(26-5-4-6-28(39)19-26)24-55-35(50)10-8-33(48)46-13-17-53-18-14-46/h4-6,19-22,29,31,40H,3,7-18,23-24H2,1-2H3,(H,43,51)(H,41,42,44)/t29-,31+/m0/s1
InChIKeyCPUZYPRWPRMGDN-IGYGKHONSA-N
MW782.30 g/mol
LogP3.46
Rot. Bonds17

About [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate

[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate (PubChem CID 91899417) has the molecular formula C38H48ClN7O9 and a molecular weight of 782.30 g/mol. Its IUPAC name is [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate
PubChem CID91899417
Molecular FormulaC38H48ClN7O9
Molecular Weight782.30 g/mol
Exact Mass781.32
IUPAC Name[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate
SMILESCC[C@@H](COC(=O)CCC(=O)N1CCOCC1)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)CCC(=O)N3CCOCC3)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C38H48ClN7O9/c1-3-29(23-54-34(49)9-7-32(47)45-11-15-52-16-12-45)42-38-41-21-25(2)36(44-38)27-20-30(40-22-27)37(51)43-31(26-5-4-6-28(39)19-26)24-55-35(50)10-8-33(48)46-13-17-53-18-14-46/h4-6,19-22,29,31,40H,3,7-18,23-24H2,1-2H3,(H,43,51)(H,41,42,44)/t29-,31+/m0/s1
InChIKeyCPUZYPRWPRMGDN-IGYGKHONSA-N
XLogP3.46
TPSA194.38 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.30
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate?
The IUPAC name of [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate (CID 91899417) is [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate.
What is the SMILES notation for [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate?
The canonical SMILES for [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate is CC[C@@H](COC(=O)CCC(=O)N1CCOCC1)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)CCC(=O)N3CCOCC3)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate?
The InChIKey is CPUZYPRWPRMGDN-IGYGKHONSA-N. The full InChI is InChI=1S/C38H48ClN7O9/c1-3-29(23-54-34(49)9-7-32(47)45-11-15-52-16-12-45)42-38-41-21-25(2)36(44-38)27-20-30(40-22-27)37(51)43-31(26-5-4-6-28(39)19-26)24-55-35(50)10-8-33(48)46-13-17-53-18-14-46/h4-6,19-22,29,31,40H,3,7-18,23-24H2,1-2H3,(H,43,51)(H,41,42,44)/t29-,31+/m0/s1.
What are the key properties of [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate?
[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate has a molecular weight of 782.30 g/mol, XLogP of 3.46, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-(4-morpholin-4-yl-4-oxobutanoyl)oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 4-morpholin-4-yl-4-oxobutanoate is sourced from PubChem (CID 91899417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).