ethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate

C40H61N15O4 — CID 118965306

IUPACethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CNC(=O)[C@@H](N)CCC(=O)N2CCC(Nc3nc(NCc4cn(CCCNCCCNC5CCCCC5)nn4)nc4ccccc34)CC2)nn1
InChIInChI=1S/C40H61N15O4/c1-2-59-37(57)28-55-27-31(50-52-55)24-44-39(58)34(41)14-15-36(56)53-22-16-30(17-23-53)46-38-33-12-6-7-13-35(33)47-40(48-38)45-25-32-26-54(51-49-32)21-9-19-42-18-8-20-43-29-10-4-3-5-11-29/h6-7,12-13,26-27,29-30,34,42-43H,2-5,8-11,14-25,28,41H2,1H3,(H,44,58)(H2,45,46,47,48)/t34-/m0/s1
InChIKeyWKFUFWQCZUPYKU-UMSFTDKQSA-N
MW816.03 g/mol
LogP2.11
Rot. Bonds23

About ethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate

ethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate (PubChem CID 118965306) has the molecular formula C40H61N15O4 and a molecular weight of 816.03 g/mol. Its IUPAC name is ethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate
PubChem CID118965306
Molecular FormulaC40H61N15O4
Molecular Weight816.03 g/mol
Exact Mass815.50
IUPAC Nameethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CNC(=O)[C@@H](N)CCC(=O)N2CCC(Nc3nc(NCc4cn(CCCNCCCNC5CCCCC5)nn4)nc4ccccc34)CC2)nn1
InChIInChI=1S/C40H61N15O4/c1-2-59-37(57)28-55-27-31(50-52-55)24-44-39(58)34(41)14-15-36(56)53-22-16-30(17-23-53)46-38-33-12-6-7-13-35(33)47-40(48-38)45-25-32-26-54(51-49-32)21-9-19-42-18-8-20-43-29-10-4-3-5-11-29/h6-7,12-13,26-27,29-30,34,42-43H,2-5,8-11,14-25,28,41H2,1H3,(H,44,58)(H2,45,46,47,48)/t34-/m0/s1
InChIKeyWKFUFWQCZUPYKU-UMSFTDKQSA-N
XLogP2.11
TPSA237.05 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.03
LogP ≤ 52.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate (CID 118965306) is ethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(CNC(=O)[C@@H](N)CCC(=O)N2CCC(Nc3nc(NCc4cn(CCCNCCCNC5CCCCC5)nn4)nc4ccccc34)CC2)nn1.
What is the InChIKey of ethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate?
The InChIKey is WKFUFWQCZUPYKU-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H61N15O4/c1-2-59-37(57)28-55-27-31(50-52-55)24-44-39(58)34(41)14-15-36(56)53-22-16-30(17-23-53)46-38-33-12-6-7-13-35(33)47-40(48-38)45-25-32-26-54(51-49-32)21-9-19-42-18-8-20-43-29-10-4-3-5-11-29/h6-7,12-13,26-27,29-30,34,42-43H,2-5,8-11,14-25,28,41H2,1H3,(H,44,58)(H2,45,46,47,48)/t34-/m0/s1.
What are the key properties of ethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate?
ethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate has a molecular weight of 816.03 g/mol, XLogP of 2.11, 23 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 118965306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).