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

C36H58N12O3 — CID 118965389

IUPAC(2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid
SMILESN[C@@H](CCCNC(=O)CCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O
InChIInChI=1S/C36H58N12O3/c37-31(35(50)51)12-6-19-40-33(49)16-24-47-22-14-28(15-23-47)42-34-30-11-4-5-13-32(30)43-36(44-34)41-25-29-26-48(46-45-29)21-8-18-38-17-7-20-39-27-9-2-1-3-10-27/h4-5,11,13,26-28,31,38-39H,1-3,6-10,12,14-25,37H2,(H,40,49)(H,50,51)(H2,41,42,43,44)/t31-/m0/s1
InChIKeyGKDDMSVKSZBFQZ-HKBQPEDESA-N
MW706.94 g/mol
LogP2.70
Rot. Bonds22

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

(2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid (PubChem CID 118965389) has the molecular formula C36H58N12O3 and a molecular weight of 706.94 g/mol. Its IUPAC name is (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid
PubChem CID118965389
Molecular FormulaC36H58N12O3
Molecular Weight706.94 g/mol
Exact Mass706.48
IUPAC Name(2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid
SMILESN[C@@H](CCCNC(=O)CCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O
InChIInChI=1S/C36H58N12O3/c37-31(35(50)51)12-6-19-40-33(49)16-24-47-22-14-28(15-23-47)42-34-30-11-4-5-13-32(30)43-36(44-34)41-25-29-26-48(46-45-29)21-8-18-38-17-7-20-39-27-9-2-1-3-10-27/h4-5,11,13,26-28,31,38-39H,1-3,6-10,12,14-25,37H2,(H,40,49)(H,50,51)(H2,41,42,43,44)/t31-/m0/s1
InChIKeyGKDDMSVKSZBFQZ-HKBQPEDESA-N
XLogP2.70
TPSA200.27 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.94
LogP ≤ 52.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid (CID 118965389) is (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid is N[C@@H](CCCNC(=O)CCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid?
The InChIKey is GKDDMSVKSZBFQZ-HKBQPEDESA-N. The full InChI is InChI=1S/C36H58N12O3/c37-31(35(50)51)12-6-19-40-33(49)16-24-47-22-14-28(15-23-47)42-34-30-11-4-5-13-32(30)43-36(44-34)41-25-29-26-48(46-45-29)21-8-18-38-17-7-20-39-27-9-2-1-3-10-27/h4-5,11,13,26-28,31,38-39H,1-3,6-10,12,14-25,37H2,(H,40,49)(H,50,51)(H2,41,42,43,44)/t31-/m0/s1.
What are the key properties of (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid?
(2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid has a molecular weight of 706.94 g/mol, XLogP of 2.70, 22 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid is sourced from PubChem (CID 118965389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).