[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate

C40H47ClN5O9P — CID 118722488

IUPAC[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCOP(=O)(O)OC(C)(C)C
InChIInChI=1S/C40H47ClN5O9P/c1-6-52-32-21-29(15-12-25(32)14-17-33(47)53-24-54-56(50,51)55-39(2,3)4)44-38(49)40(18-9-19-40)45-37(48)27-13-16-30-31(20-27)46(5)35(34(30)26-10-7-8-11-26)36-42-22-28(41)23-43-36/h12-17,20-23,26H,6-11,18-19,24H2,1-5H3,(H,44,49)(H,45,48)(H,50,51)/b17-14+
InChIKeyPASAMDYMZXESIX-SAPNQHFASA-N
MW808.27 g/mol
LogP8.08
Rot. Bonds14

About [hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate

[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate (PubChem CID 118722488) has the molecular formula C40H47ClN5O9P and a molecular weight of 808.27 g/mol. Its IUPAC name is [hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
PubChem CID118722488
Molecular FormulaC40H47ClN5O9P
Molecular Weight808.27 g/mol
Exact Mass807.28
IUPAC Name[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCOP(=O)(O)OC(C)(C)C
InChIInChI=1S/C40H47ClN5O9P/c1-6-52-32-21-29(15-12-25(32)14-17-33(47)53-24-54-56(50,51)55-39(2,3)4)44-38(49)40(18-9-19-40)45-37(48)27-13-16-30-31(20-27)46(5)35(34(30)26-10-7-8-11-26)36-42-22-28(41)23-43-36/h12-17,20-23,26H,6-11,18-19,24H2,1-5H3,(H,44,49)(H,45,48)(H,50,51)/b17-14+
InChIKeyPASAMDYMZXESIX-SAPNQHFASA-N
XLogP8.08
TPSA180.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.27
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?
The IUPAC name of [hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate (CID 118722488) is [hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate.
What is the SMILES notation for [hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?
The canonical SMILES for [hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCOP(=O)(O)OC(C)(C)C.
What is the InChIKey of [hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?
The InChIKey is PASAMDYMZXESIX-SAPNQHFASA-N. The full InChI is InChI=1S/C40H47ClN5O9P/c1-6-52-32-21-29(15-12-25(32)14-17-33(47)53-24-54-56(50,51)55-39(2,3)4)44-38(49)40(18-9-19-40)45-37(48)27-13-16-30-31(20-27)46(5)35(34(30)26-10-7-8-11-26)36-42-22-28(41)23-43-36/h12-17,20-23,26H,6-11,18-19,24H2,1-5H3,(H,44,49)(H,45,48)(H,50,51)/b17-14+.
What are the key properties of [hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate?
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate has a molecular weight of 808.27 g/mol, XLogP of 8.08, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl (E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 118722488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).