(2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid

About (2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid

(2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 118965345) has the molecular formula C29H47N13O3 and a molecular weight of 625.78 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid
PubChem CID	118965345
Molecular Formula	C29H47N13O3
Molecular Weight	625.78 g/mol
Exact Mass	625.39
IUPAC Name	(2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid
SMILES	N[C@@H](CCC(=O)N1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)c3[nH]cnc3n2)CC1)C(=O)O
InChI	InChI=1S/C29H47N13O3/c30-23(28(44)45)8-9-24(43)40-14-16-41(17-15-40)29-36-26(25-27(37-29)35-20-34-25)33-18-22-19-42(39-38-22)13-5-11-31-10-4-12-32-21-6-2-1-3-7-21/h19-21,23,31-32H,1-18,30H2,(H,44,45)(H2,33,34,35,36,37)/t23-/m0/s1
InChIKey	FXVFWZFURNPXRC-QHCPKHFHSA-N
XLogP	0.69
TPSA	208.13 Å²
H-Bond Donors	6
H-Bond Acceptors	13
Rotatable Bonds	17
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid (CID 118965345) is (2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid is N[C@@H](CCC(=O)N1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)c3[nH]cnc3n2)CC1)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid?

The InChIKey is FXVFWZFURNPXRC-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H47N13O3/c30-23(28(44)45)8-9-24(43)40-14-16-41(17-15-40)29-36-26(25-27(37-29)35-20-34-25)33-18-22-19-42(39-38-22)13-5-11-31-10-4-12-32-21-6-2-1-3-7-21/h19-21,23,31-32H,1-18,30H2,(H,44,45)(H2,33,34,35,36,37)/t23-/m0/s1.

What are the key properties of (2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid?

(2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 625.78 g/mol, XLogP of 0.69, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[4-[6-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-7H-purin-2-yl]piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 118965345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).