(2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid

C35H53N11O4 — CID 118965349

IUPAC(2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid
SMILESCC(=O)N(CCCNC1CCCCC1)CCCn1cc(CNc2nc(NC3CCN(C(=O)CC[C@H](N)C(=O)O)CC3)c3ccccc3n2)nn1
InChIInChI=1S/C35H53N11O4/c1-25(47)44(18-7-17-37-26-9-3-2-4-10-26)19-8-20-46-24-28(42-43-46)23-38-35-40-31-12-6-5-11-29(31)33(41-35)39-27-15-21-45(22-16-27)32(48)14-13-30(36)34(49)50/h5-6,11-12,24,26-27,30,37H,2-4,7-10,13-23,36H2,1H3,(H,49,50)(H2,38,39,40,41)/t30-/m0/s1
InChIKeyPUISGJHLYPARIJ-PMERELPUSA-N
MW691.88 g/mol
LogP2.98
Rot. Bonds18

About (2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid

(2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid (PubChem CID 118965349) has the molecular formula C35H53N11O4 and a molecular weight of 691.88 g/mol. Its IUPAC name is (2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid
PubChem CID118965349
Molecular FormulaC35H53N11O4
Molecular Weight691.88 g/mol
Exact Mass691.43
IUPAC Name(2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid
SMILESCC(=O)N(CCCNC1CCCCC1)CCCn1cc(CNc2nc(NC3CCN(C(=O)CC[C@H](N)C(=O)O)CC3)c3ccccc3n2)nn1
InChIInChI=1S/C35H53N11O4/c1-25(47)44(18-7-17-37-26-9-3-2-4-10-26)19-8-20-46-24-28(42-43-46)23-38-35-40-31-12-6-5-11-29(31)33(41-35)39-27-15-21-45(22-16-27)32(48)14-13-30(36)34(49)50/h5-6,11-12,24,26-27,30,37H,2-4,7-10,13-23,36H2,1H3,(H,49,50)(H2,38,39,40,41)/t30-/m0/s1
InChIKeyPUISGJHLYPARIJ-PMERELPUSA-N
XLogP2.98
TPSA196.52 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.88
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid (CID 118965349) is (2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid is CC(=O)N(CCCNC1CCCCC1)CCCn1cc(CNc2nc(NC3CCN(C(=O)CC[C@H](N)C(=O)O)CC3)c3ccccc3n2)nn1.
What is the InChIKey of (2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid?
The InChIKey is PUISGJHLYPARIJ-PMERELPUSA-N. The full InChI is InChI=1S/C35H53N11O4/c1-25(47)44(18-7-17-37-26-9-3-2-4-10-26)19-8-20-46-24-28(42-43-46)23-38-35-40-31-12-6-5-11-29(31)33(41-35)39-27-15-21-45(22-16-27)32(48)14-13-30(36)34(49)50/h5-6,11-12,24,26-27,30,37H,2-4,7-10,13-23,36H2,1H3,(H,49,50)(H2,38,39,40,41)/t30-/m0/s1.
What are the key properties of (2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid?
(2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid has a molecular weight of 691.88 g/mol, XLogP of 2.98, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[4-[[2-[[1-[3-[acetyl-[3-(cyclohexylamino)propyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-amino-5-oxopentanoic acid is sourced from PubChem (CID 118965349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).