(2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide

C31H52N16O2 — CID 134368921

IUPAC(2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide
SMILESNc1cc(N2CCN(C(=O)CC[C@H](N)C(=O)NCc3cn[nH]n3)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C31H52N16O2/c32-26(30(49)36-19-24-21-38-43-41-24)8-9-29(48)46-16-14-45(15-17-46)28-18-27(33)39-31(40-28)37-20-25-22-47(44-42-25)13-5-11-34-10-4-12-35-23-6-2-1-3-7-23/h18,21-23,26,34-35H,1-17,19-20,32H2,(H,36,49)(H,38,41,43)(H3,33,37,39,40)/t26-/m0/s1
InChIKeyQQRRBFYFOPPETN-SANMLTNESA-N
MW680.87 g/mol
LogP-0.25
Rot. Bonds19

About (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide

(2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide (PubChem CID 134368921) has the molecular formula C31H52N16O2 and a molecular weight of 680.87 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide
PubChem CID134368921
Molecular FormulaC31H52N16O2
Molecular Weight680.87 g/mol
Exact Mass680.45
IUPAC Name(2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide
SMILESNc1cc(N2CCN(C(=O)CC[C@H](N)C(=O)NCc3cn[nH]n3)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C31H52N16O2/c32-26(30(49)36-19-24-21-38-43-41-24)8-9-29(48)46-16-14-45(15-17-46)28-18-27(33)39-31(40-28)37-20-25-22-47(44-42-25)13-5-11-34-10-4-12-35-23-6-2-1-3-7-23/h18,21-23,26,34-35H,1-17,19-20,32H2,(H,36,49)(H,38,41,43)(H3,33,37,39,40)/t26-/m0/s1
InChIKeyQQRRBFYFOPPETN-SANMLTNESA-N
XLogP-0.25
TPSA238.84 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.87
LogP ≤ 5-0.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide?
The IUPAC name of (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide (CID 134368921) is (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide.
What is the SMILES notation for (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide?
The canonical SMILES for (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide is Nc1cc(N2CCN(C(=O)CC[C@H](N)C(=O)NCc3cn[nH]n3)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.
What is the InChIKey of (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide?
The InChIKey is QQRRBFYFOPPETN-SANMLTNESA-N. The full InChI is InChI=1S/C31H52N16O2/c32-26(30(49)36-19-24-21-38-43-41-24)8-9-29(48)46-16-14-45(15-17-46)28-18-27(33)39-31(40-28)37-20-25-22-47(44-42-25)13-5-11-34-10-4-12-35-23-6-2-1-3-7-23/h18,21-23,26,34-35H,1-17,19-20,32H2,(H,36,49)(H,38,41,43)(H3,33,37,39,40)/t26-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide?
(2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide has a molecular weight of 680.87 g/mol, XLogP of -0.25, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxo-N-(2H-triazol-4-ylmethyl)pentanamide is sourced from PubChem (CID 134368921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).