(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate

C26H42N10O8 — CID 139059714

IUPAC(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate
SMILESNc1ccn(CCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])c(=O)n1.Nc1ccn(CCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])c(=O)n1
InChIInChI=1S/2C13H21N5O4/c2*14-6-2-1-3-9(12(20)21)16-11(19)5-8-18-7-4-10(15)17-13(18)22/h2*4,7,9H,1-3,5-6,8,14H2,(H,16,19)(H,20,21)(H2,15,17,22)/t2*9-/m00/s1
InChIKeyAJVQUXYLHFLDPB-XFNAGHOKSA-N
MW622.68 g/mol
LogP-6.28
Rot. Bonds18

About (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate

(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate (PubChem CID 139059714) has the molecular formula C26H42N10O8 and a molecular weight of 622.68 g/mol. Its IUPAC name is (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate.

Molecular Properties

Compound Name(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate
PubChem CID139059714
Molecular FormulaC26H42N10O8
Molecular Weight622.68 g/mol
Exact Mass622.32
IUPAC Name(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate
SMILESNc1ccn(CCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])c(=O)n1.Nc1ccn(CCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])c(=O)n1
InChIInChI=1S/2C13H21N5O4/c2*14-6-2-1-3-9(12(20)21)16-11(19)5-8-18-7-4-10(15)17-13(18)22/h2*4,7,9H,1-3,5-6,8,14H2,(H,16,19)(H,20,21)(H2,15,17,22)/t2*9-/m00/s1
InChIKeyAJVQUXYLHFLDPB-XFNAGHOKSA-N
XLogP-6.28
TPSA315.56 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 5-6.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate?
The IUPAC name of (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate (CID 139059714) is (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate.
What is the SMILES notation for (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate?
The canonical SMILES for (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate is Nc1ccn(CCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])c(=O)n1.Nc1ccn(CCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])c(=O)n1.
What is the InChIKey of (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate?
The InChIKey is AJVQUXYLHFLDPB-XFNAGHOKSA-N. The full InChI is InChI=1S/2C13H21N5O4/c2*14-6-2-1-3-9(12(20)21)16-11(19)5-8-18-7-4-10(15)17-13(18)22/h2*4,7,9H,1-3,5-6,8,14H2,(H,16,19)(H,20,21)(H2,15,17,22)/t2*9-/m00/s1.
What are the key properties of (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate?
(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate has a molecular weight of 622.68 g/mol, XLogP of -6.28, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-6-azaniumylhexanoate is sourced from PubChem (CID 139059714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).