2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid

C38H62N11O6P — CID 135248610

IUPAC2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid
SMILESN[C@@H](CCC(=O)NCCN1CCC(Nc2nc(NCc3coc(CCCNCCCNC4CCCCC4)n3)nc3ccccc23)CC1)C(=O)NCCP(=O)(O)O
InChIInChI=1S/C38H62N11O6P/c39-32(37(51)43-21-25-56(52,53)54)13-14-34(50)42-20-24-49-22-15-29(16-23-49)46-36-31-10-4-5-11-33(31)47-38(48-36)44-26-30-27-55-35(45-30)12-6-17-40-18-7-19-41-28-8-2-1-3-9-28/h4-5,10-11,27-29,32,40-41H,1-3,6-9,12-26,39H2,(H,42,50)(H,43,51)(H2,52,53,54)(H2,44,46,47,48)/t32-/m0/s1
InChIKeyDGZAZGGMQWCIKT-YTTGMZPUSA-N
MW799.96 g/mol
LogP2.46
Rot. Bonds24

About 2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid

2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid (PubChem CID 135248610) has the molecular formula C38H62N11O6P and a molecular weight of 799.96 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid
PubChem CID135248610
Molecular FormulaC38H62N11O6P
Molecular Weight799.96 g/mol
Exact Mass799.46
IUPAC Name2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid
SMILESN[C@@H](CCC(=O)NCCN1CCC(Nc2nc(NCc3coc(CCCNCCCNC4CCCCC4)n3)nc3ccccc23)CC1)C(=O)NCCP(=O)(O)O
InChIInChI=1S/C38H62N11O6P/c39-32(37(51)43-21-25-56(52,53)54)13-14-34(50)42-20-24-49-22-15-29(16-23-49)46-36-31-10-4-5-11-33(31)47-38(48-36)44-26-30-27-55-35(45-30)12-6-17-40-18-7-19-41-28-8-2-1-3-9-28/h4-5,10-11,27-29,32,40-41H,1-3,6-9,12-26,39H2,(H,42,50)(H,43,51)(H2,52,53,54)(H2,44,46,47,48)/t32-/m0/s1
InChIKeyDGZAZGGMQWCIKT-YTTGMZPUSA-N
XLogP2.46
TPSA244.92 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.96
LogP ≤ 52.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid?
The IUPAC name of 2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid (CID 135248610) is 2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid?
The canonical SMILES for 2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid is N[C@@H](CCC(=O)NCCN1CCC(Nc2nc(NCc3coc(CCCNCCCNC4CCCCC4)n3)nc3ccccc23)CC1)C(=O)NCCP(=O)(O)O.
What is the InChIKey of 2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid?
The InChIKey is DGZAZGGMQWCIKT-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H62N11O6P/c39-32(37(51)43-21-25-56(52,53)54)13-14-34(50)42-20-24-49-22-15-29(16-23-49)46-36-31-10-4-5-11-33(31)47-38(48-36)44-26-30-27-55-35(45-30)12-6-17-40-18-7-19-41-28-8-2-1-3-9-28/h4-5,10-11,27-29,32,40-41H,1-3,6-9,12-26,39H2,(H,42,50)(H,43,51)(H2,52,53,54)(H2,44,46,47,48)/t32-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid?
2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid has a molecular weight of 799.96 g/mol, XLogP of 2.46, 24 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-5-[2-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3-oxazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonic acid is sourced from PubChem (CID 135248610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).