tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate

C60H88ClN7O17 — CID 162415949

IUPACtert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate
SMILESCCN(CC)c1ccc2c(COC(=O)Nc3nc(N)ncc3Cc3cc(OC)c(OCCCNC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCCCCCCl)c(OC)c3)c(/C=C/C(=O)OC(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C60H88ClN7O17/c1-8-68(9-2)45-15-16-46-48(47(57(72)84-49(46)40-45)17-20-54(71)85-60(3,4)5)42-83-59(73)67-56-44(41-65-58(62)66-56)37-43-38-50(74-6)55(51(39-43)75-7)82-25-14-22-63-52(69)18-19-53(70)64-23-26-77-28-30-79-32-34-81-36-35-80-33-31-78-29-27-76-24-13-11-10-12-21-61/h15-17,20,38-41H,8-14,18-19,21-37,42H2,1-7H3,(H,63,69)(H,64,70)(H3,62,65,66,67,73)/b20-17+
InChIKeyZTCGMULLMDLIFN-LVZFUZTISA-N
MW1214.85 g/mol
LogP7.40
Rot. Bonds44

About tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate

tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate (PubChem CID 162415949) has the molecular formula C60H88ClN7O17 and a molecular weight of 1214.85 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate
PubChem CID162415949
Molecular FormulaC60H88ClN7O17
Molecular Weight1214.85 g/mol
Exact Mass1213.59
IUPAC Nametert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate
SMILESCCN(CC)c1ccc2c(COC(=O)Nc3nc(N)ncc3Cc3cc(OC)c(OCCCNC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCCCCCCl)c(OC)c3)c(/C=C/C(=O)OC(C)(C)C)c(=O)oc2c1
InChIInChI=1S/C60H88ClN7O17/c1-8-68(9-2)45-15-16-46-48(47(57(72)84-49(46)40-45)17-20-54(71)85-60(3,4)5)42-83-59(73)67-56-44(41-65-58(62)66-56)37-43-38-50(74-6)55(51(39-43)75-7)82-25-14-22-63-52(69)18-19-53(70)64-23-26-77-28-30-79-32-34-81-36-35-80-33-31-78-29-27-76-24-13-11-10-12-21-61/h15-17,20,38-41H,8-14,18-19,21-37,42H2,1-7H3,(H,63,69)(H,64,70)(H3,62,65,66,67,73)/b20-17+
InChIKeyZTCGMULLMDLIFN-LVZFUZTISA-N
XLogP7.40
TPSA291.15 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.85
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate (CID 162415949) is tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate is CCN(CC)c1ccc2c(COC(=O)Nc3nc(N)ncc3Cc3cc(OC)c(OCCCNC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCCCCCCl)c(OC)c3)c(/C=C/C(=O)OC(C)(C)C)c(=O)oc2c1.
What is the InChIKey of tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate?
The InChIKey is ZTCGMULLMDLIFN-LVZFUZTISA-N. The full InChI is InChI=1S/C60H88ClN7O17/c1-8-68(9-2)45-15-16-46-48(47(57(72)84-49(46)40-45)17-20-54(71)85-60(3,4)5)42-83-59(73)67-56-44(41-65-58(62)66-56)37-43-38-50(74-6)55(51(39-43)75-7)82-25-14-22-63-52(69)18-19-53(70)64-23-26-77-28-30-79-32-34-81-36-35-80-33-31-78-29-27-76-24-13-11-10-12-21-61/h15-17,20,38-41H,8-14,18-19,21-37,42H2,1-7H3,(H,63,69)(H,64,70)(H3,62,65,66,67,73)/b20-17+.
What are the key properties of tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate?
tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate has a molecular weight of 1214.85 g/mol, XLogP of 7.40, 44 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propoxy]-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]carbamoyloxymethyl]-7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoate is sourced from PubChem (CID 162415949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).