propan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate

C39H62N12O5 — CID 118965270

IUPACpropan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)NC(=O)[C@@H](N)CO
InChIInChI=1S/C39H62N12O5/c1-27(2)56-38(55)34(45-37(54)32(40)26-52)14-15-35(53)50-22-16-29(17-23-50)44-36-31-12-6-7-13-33(31)46-39(47-36)43-24-30-25-51(49-48-30)21-9-19-41-18-8-20-42-28-10-4-3-5-11-28/h6-7,12-13,25,27-29,32,34,41-42,52H,3-5,8-11,14-24,26,40H2,1-2H3,(H,45,54)(H2,43,44,46,47)/t32-,34-/m0/s1
InChIKeyVTOCJWQWLBOSBO-TWJUONSBSA-N
MW779.00 g/mol
LogP2.06
Rot. Bonds22

About propan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate

propan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate (PubChem CID 118965270) has the molecular formula C39H62N12O5 and a molecular weight of 779.00 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate
PubChem CID118965270
Molecular FormulaC39H62N12O5
Molecular Weight779.00 g/mol
Exact Mass778.50
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)NC(=O)[C@@H](N)CO
InChIInChI=1S/C39H62N12O5/c1-27(2)56-38(55)34(45-37(54)32(40)26-52)14-15-35(53)50-22-16-29(17-23-50)44-36-31-12-6-7-13-33(31)46-39(47-36)43-24-30-25-51(49-48-30)21-9-19-41-18-8-20-42-28-10-4-3-5-11-28/h6-7,12-13,25,27-29,32,34,41-42,52H,3-5,8-11,14-24,26,40H2,1-2H3,(H,45,54)(H2,43,44,46,47)/t32-,34-/m0/s1
InChIKeyVTOCJWQWLBOSBO-TWJUONSBSA-N
XLogP2.06
TPSA226.57 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 52.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate (CID 118965270) is propan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate is CC(C)OC(=O)[C@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)NC(=O)[C@@H](N)CO.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?
The InChIKey is VTOCJWQWLBOSBO-TWJUONSBSA-N. The full InChI is InChI=1S/C39H62N12O5/c1-27(2)56-38(55)34(45-37(54)32(40)26-52)14-15-35(53)50-22-16-29(17-23-50)44-36-31-12-6-7-13-33(31)46-39(47-36)43-24-30-25-51(49-48-30)21-9-19-41-18-8-20-42-28-10-4-3-5-11-28/h6-7,12-13,25,27-29,32,34,41-42,52H,3-5,8-11,14-24,26,40H2,1-2H3,(H,45,54)(H2,43,44,46,47)/t32-,34-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?
propan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 779.00 g/mol, XLogP of 2.06, 22 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 118965270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).