(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid

C30H51N11O3 — CID 118965366

IUPAC(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
SMILESCc1cc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C30H51N11O3/c1-22-19-27(36-24-11-17-40(18-12-24)28(42)10-9-26(31)29(43)44)37-30(35-22)34-20-25-21-41(39-38-25)16-6-14-32-13-5-15-33-23-7-3-2-4-8-23/h19,21,23-24,26,32-33H,2-18,20,31H2,1H3,(H,43,44)(H2,34,35,36,37)/t26-/m0/s1
InChIKeyOWKTUDWWRQBTFL-SANMLTNESA-N
MW613.81 g/mol
LogP1.88
Rot. Bonds18

About (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid

(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 118965366) has the molecular formula C30H51N11O3 and a molecular weight of 613.81 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
PubChem CID118965366
Molecular FormulaC30H51N11O3
Molecular Weight613.81 g/mol
Exact Mass613.42
IUPAC Name(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
SMILESCc1cc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C30H51N11O3/c1-22-19-27(36-24-11-17-40(18-12-24)28(42)10-9-26(31)29(43)44)37-30(35-22)34-20-25-21-41(39-38-25)16-6-14-32-13-5-15-33-23-7-3-2-4-8-23/h19,21,23-24,26,32-33H,2-18,20,31H2,1H3,(H,43,44)(H2,34,35,36,37)/t26-/m0/s1
InChIKeyOWKTUDWWRQBTFL-SANMLTNESA-N
XLogP1.88
TPSA188.24 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.81
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid (CID 118965366) is (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid is Cc1cc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.
What is the InChIKey of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
The InChIKey is OWKTUDWWRQBTFL-SANMLTNESA-N. The full InChI is InChI=1S/C30H51N11O3/c1-22-19-27(36-24-11-17-40(18-12-24)28(42)10-9-26(31)29(43)44)37-30(35-22)34-20-25-21-41(39-38-25)16-6-14-32-13-5-15-33-23-7-3-2-4-8-23/h19,21,23-24,26,32-33H,2-18,20,31H2,1H3,(H,43,44)(H2,34,35,36,37)/t26-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 613.81 g/mol, XLogP of 1.88, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 118965366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).