tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-(2-heptoxyethoxy)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

C61H91N7O17 — CID 162415952

IUPACtert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-(2-heptoxyethoxy)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
SMILESCCCCCCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCCCOc1c(OC)cc(Cc2cnc(N)nc2NC(=O)OCc2c(/C=C/C(=O)OC(C)(C)C)c(=O)oc3cc(N(CC)CC)ccc23)cc1OC
InChIInChI=1S/C61H91N7O17/c1-9-12-13-14-15-25-76-28-30-78-32-34-80-36-37-81-35-33-79-31-29-77-27-24-64-54(70)21-20-53(69)63-23-16-26-82-56-51(74-7)39-44(40-52(56)75-8)38-45-42-65-59(62)66-57(45)67-60(73)83-43-49-47-18-17-46(68(10-2)11-3)41-50(47)84-58(72)48(49)19-22-55(71)85-61(4,5)6/h17-19,22,39-42H,9-16,20-21,23-38,43H2,1-8H3,(H,63,69)(H,64,70)(H3,62,65,66,67,73)/b22-19+
InChIKeyNXCIXLZEDRGPNH-ZBJSNUHESA-N
MW1194.43 g/mol
LogP7.57
Rot. Bonds44

About tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-(2-heptoxyethoxy)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-heptoxyethoxy)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 162415952) has the molecular formula C61H91N7O17 and a molecular weight of 1194.43 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-(2-heptoxyethoxy)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-heptoxyethoxy)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 CID162415952
Molecular FormulaC61H91N7O17
Molecular Weight1194.43 g/mol
Exact Mass1193.65
IUPAC Nametert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-(2-heptoxyethoxy)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
SMILESCCCCCCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCCCOc1c(OC)cc(Cc2cnc(N)nc2NC(=O)OCc2c(/C=C/C(=O)OC(C)(C)C)c(=O)oc3cc(N(CC)CC)ccc23)cc1OC
InChIInChI=1S/C61H91N7O17/c1-9-12-13-14-15-25-76-28-30-78-32-34-80-36-37-81-35-33-79-31-29-77-27-24-64-54(70)21-20-53(69)63-23-16-26-82-56-51(74-7)39-44(40-52(56)75-8)38-45-42-65-59(62)66-57(45)67-60(73)83-43-49-47-18-17-46(68(10-2)11-3)41-50(47)84-58(72)48(49)19-22-55(71)85-61(4,5)6/h17-19,22,39-42H,9-16,20-21,23-38,43H2,1-8H3,(H,63,69)(H,64,70)(H3,62,65,66,67,73)/b22-19+
InChIKeyNXCIXLZEDRGPNH-ZBJSNUHESA-N
XLogP7.57
TPSA291.15 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001194.43
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-heptoxyethoxy)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-heptoxyethoxy)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-heptoxyethoxy)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 162415952) is tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-(2-heptoxyethoxy)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-heptoxyethoxy)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-heptoxyethoxy)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 CCCCCCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)NCCCOc1c(OC)cc(Cc2cnc(N)nc2NC(=O)OCc2c(/C=C/C(=O)OC(C)(C)C)c(=O)oc3cc(N(CC)CC)ccc23)cc1OC.
What is the InChIKey of tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-(2-heptoxyethoxy)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 NXCIXLZEDRGPNH-ZBJSNUHESA-N. The full InChI is InChI=1S/C61H91N7O17/c1-9-12-13-14-15-25-76-28-30-78-32-34-80-36-37-81-35-33-79-31-29-77-27-24-64-54(70)21-20-53(69)63-23-16-26-82-56-51(74-7)39-44(40-52(56)75-8)38-45-42-65-59(62)66-57(45)67-60(73)83-43-49-47-18-17-46(68(10-2)11-3)41-50(47)84-58(72)48(49)19-22-55(71)85-61(4,5)6/h17-19,22,39-42H,9-16,20-21,23-38,43H2,1-8H3,(H,63,69)(H,64,70)(H3,62,65,66,67,73)/b22-19+.
What are the key properties of tert-butyl (E)-3-[4-[[2-amino-5-[[4-[3-[[4-[2-[2-[2-[2-[2-(2-heptoxyethoxy)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-heptoxyethoxy)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 1194.43 g/mol, XLogP of 7.57, 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-heptoxyethoxy)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 162415952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).