methyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate

C42H61N11O4 — CID 134368935

IUPACmethyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)[nH]3)nc3ccccc23)CC1)c1ccccc1
InChIInChI=1S/C42H61N11O4/c1-57-41(56)38(30-12-4-2-5-13-30)49-40(55)35(43)18-19-37(54)52-26-20-32(21-27-52)47-39-34-16-8-9-17-36(34)48-42(50-39)46-28-33-29-53(51-33)25-11-23-44-22-10-24-45-31-14-6-3-7-15-31/h2,4-5,8-9,12-13,16-17,29,31-32,35,38,44-45,51H,3,6-7,10-11,14-15,18-28,43H2,1H3,(H,49,55)(H2,46,47,48,50)/t35-,38-/m0/s1
InChIKeyXQLBTGVKXMDQFS-LFGICVIVSA-N
MW784.02 g/mol
LogP4.20
Rot. Bonds21

About methyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate

methyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate (PubChem CID 134368935) has the molecular formula C42H61N11O4 and a molecular weight of 784.02 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate
PubChem CID134368935
Molecular FormulaC42H61N11O4
Molecular Weight784.02 g/mol
Exact Mass783.49
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)[nH]3)nc3ccccc23)CC1)c1ccccc1
InChIInChI=1S/C42H61N11O4/c1-57-41(56)38(30-12-4-2-5-13-30)49-40(55)35(43)18-19-37(54)52-26-20-32(21-27-52)47-39-34-16-8-9-17-36(34)48-42(50-39)46-28-33-29-53(51-33)25-11-23-44-22-10-24-45-31-14-6-3-7-15-31/h2,4-5,8-9,12-13,16-17,29,31-32,35,38,44-45,51H,3,6-7,10-11,14-15,18-28,43H2,1H3,(H,49,55)(H2,46,47,48,50)/t35-,38-/m0/s1
InChIKeyXQLBTGVKXMDQFS-LFGICVIVSA-N
XLogP4.20
TPSA196.35 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.02
LogP ≤ 54.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate (CID 134368935) is methyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)[nH]3)nc3ccccc23)CC1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate?
The InChIKey is XQLBTGVKXMDQFS-LFGICVIVSA-N. The full InChI is InChI=1S/C42H61N11O4/c1-57-41(56)38(30-12-4-2-5-13-30)49-40(55)35(43)18-19-37(54)52-26-20-32(21-27-52)47-39-34-16-8-9-17-36(34)48-42(50-39)46-28-33-29-53(51-33)25-11-23-44-22-10-24-45-31-14-6-3-7-15-31/h2,4-5,8-9,12-13,16-17,29,31-32,35,38,44-45,51H,3,6-7,10-11,14-15,18-28,43H2,1H3,(H,49,55)(H2,46,47,48,50)/t35-,38-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate?
methyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate has a molecular weight of 784.02 g/mol, XLogP of 4.20, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-5-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]amino]-2-phenylacetate is sourced from PubChem (CID 134368935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).