(2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C42H67N13O5 — CID 118966073

IUPAC(2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1
InChIInChI=1S/C42H67N13O5/c1-3-29(2)38(50-36(56)16-15-34(43)41(59)60)40(58)46-23-17-37(57)54-25-18-31(19-26-54)48-39-33-13-7-8-14-35(33)49-42(51-39)47-27-32-28-55(53-52-32)24-10-21-44-20-9-22-45-30-11-5-4-6-12-30/h7-8,13-14,28-31,34,38,44-45H,3-6,9-12,15-27,43H2,1-2H3,(H,46,58)(H,50,56)(H,59,60)(H2,47,48,49,51)/t29?,34-,38?/m1/s1
InChIKeyCAQRABQMCGVOQO-PWZAOAHJSA-N
MW834.08 g/mol
LogP2.76
Rot. Bonds25

About (2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 118966073) has the molecular formula C42H67N13O5 and a molecular weight of 834.08 g/mol. Its IUPAC name is (2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID118966073
Molecular FormulaC42H67N13O5
Molecular Weight834.08 g/mol
Exact Mass833.54
IUPAC Name(2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1
InChIInChI=1S/C42H67N13O5/c1-3-29(2)38(50-36(56)16-15-34(43)41(59)60)40(58)46-23-17-37(57)54-25-18-31(19-26-54)48-39-33-13-7-8-14-35(33)49-42(51-39)47-27-32-28-55(53-52-32)24-10-21-44-20-9-22-45-30-11-5-4-6-12-30/h7-8,13-14,28-31,34,38,44-45H,3-6,9-12,15-27,43H2,1-2H3,(H,46,58)(H,50,56)(H,59,60)(H2,47,48,49,51)/t29?,34-,38?/m1/s1
InChIKeyCAQRABQMCGVOQO-PWZAOAHJSA-N
XLogP2.76
TPSA246.44 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.08
LogP ≤ 52.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 118966073) is (2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.
What is the InChIKey of (2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is CAQRABQMCGVOQO-PWZAOAHJSA-N. The full InChI is InChI=1S/C42H67N13O5/c1-3-29(2)38(50-36(56)16-15-34(43)41(59)60)40(58)46-23-17-37(57)54-25-18-31(19-26-54)48-39-33-13-7-8-14-35(33)49-42(51-39)47-27-32-28-55(53-52-32)24-10-21-44-20-9-22-45-30-11-5-4-6-12-30/h7-8,13-14,28-31,34,38,44-45H,3-6,9-12,15-27,43H2,1-2H3,(H,46,58)(H,50,56)(H,59,60)(H2,47,48,49,51)/t29?,34-,38?/m1/s1.
What are the key properties of (2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 834.08 g/mol, XLogP of 2.76, 25 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[[1-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118966073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).