5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate

C29H43N7O3-2 — CID 163037822

IUPAC5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate
SMILESCCCCC(N)CCCC(CCC([N-]c1ccc[nH]1)C(=CC(=O)O)C1CCN=C(N)N1)Cc1ccc([O-])nc1
InChIInChI=1S/C29H44N7O3/c1-2-3-7-22(30)8-4-6-20(17-21-11-13-27(37)34-19-21)10-12-24(35-26-9-5-15-32-26)23(18-28(38)39)25-14-16-33-29(31)36-25/h5,9,11,13,15,18-20,22,24-25,32H,2-4,6-8,10,12,14,16-17,30H2,1H3,(H,34,37)(H,38,39)(H3,31,33,36)/q-1/p-1
InChIKeyWLDOLNVWNGTHDO-UHFFFAOYSA-M
MW537.71 g/mol
LogP3.87
Rot. Bonds17

About 5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate

5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate (PubChem CID 163037822) has the molecular formula C29H43N7O3-2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate.

Molecular Properties

Compound Name5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate
PubChem CID163037822
Molecular FormulaC29H43N7O3-2
Molecular Weight537.71 g/mol
Exact Mass537.34
IUPAC Name5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate
SMILESCCCCC(N)CCCC(CCC([N-]c1ccc[nH]1)C(=CC(=O)O)C1CCN=C(N)N1)Cc1ccc([O-])nc1
InChIInChI=1S/C29H44N7O3/c1-2-3-7-22(30)8-4-6-20(17-21-11-13-27(37)34-19-21)10-12-24(35-26-9-5-15-32-26)23(18-28(38)39)25-14-16-33-29(31)36-25/h5,9,11,13,15,18-20,22,24-25,32H,2-4,6-8,10,12,14,16-17,30H2,1H3,(H,34,37)(H,38,39)(H3,31,33,36)/q-1/p-1
InChIKeyWLDOLNVWNGTHDO-UHFFFAOYSA-M
XLogP3.87
TPSA179.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate?
The IUPAC name of 5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate (CID 163037822) is 5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate.
What is the SMILES notation for 5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate?
The canonical SMILES for 5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate is CCCCC(N)CCCC(CCC([N-]c1ccc[nH]1)C(=CC(=O)O)C1CCN=C(N)N1)Cc1ccc([O-])nc1.
What is the InChIKey of 5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate?
The InChIKey is WLDOLNVWNGTHDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H44N7O3/c1-2-3-7-22(30)8-4-6-20(17-21-11-13-27(37)34-19-21)10-12-24(35-26-9-5-15-32-26)23(18-28(38)39)25-14-16-33-29(31)36-25/h5,9,11,13,15,18-20,22,24-25,32H,2-4,6-8,10,12,14,16-17,30H2,1H3,(H,34,37)(H,38,39)(H3,31,33,36)/q-1/p-1.
What are the key properties of 5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate?
5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate has a molecular weight of 537.71 g/mol, XLogP of 3.87, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-2-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-carboxy-3-(1H-pyrrol-2-ylazanidyl)pent-4-enyl]decyl]pyridin-2-olate is sourced from PubChem (CID 163037822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).