(2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid

C20H16Cl2N4O5 — CID 143797587

IUPAC(2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid
SMILESN[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O
InChIInChI=1S/C20H16Cl2N4O5/c21-12-6-10-8-26(19(28)13-7-9-2-1-4-24-18(9)31-13)5-3-11(10)15(22)14(12)17(27)25-16(23)20(29)30/h1-2,4,6-7,16H,3,5,8,23H2,(H,25,27)(H,29,30)/t16-/m1/s1
InChIKeyVCHXEGAWVJMKOL-MRXNPFEDSA-N
MW463.28 g/mol
LogP2.43
Rot. Bonds4

About (2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid

(2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid (PubChem CID 143797587) has the molecular formula C20H16Cl2N4O5 and a molecular weight of 463.28 g/mol. Its IUPAC name is (2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid
PubChem CID143797587
Molecular FormulaC20H16Cl2N4O5
Molecular Weight463.28 g/mol
Exact Mass462.05
IUPAC Name(2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid
SMILESN[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O
InChIInChI=1S/C20H16Cl2N4O5/c21-12-6-10-8-26(19(28)13-7-9-2-1-4-24-18(9)31-13)5-3-11(10)15(22)14(12)17(27)25-16(23)20(29)30/h1-2,4,6-7,16H,3,5,8,23H2,(H,25,27)(H,29,30)/t16-/m1/s1
InChIKeyVCHXEGAWVJMKOL-MRXNPFEDSA-N
XLogP2.43
TPSA138.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid?
The IUPAC name of (2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid (CID 143797587) is (2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid?
The canonical SMILES for (2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid is N[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid?
The InChIKey is VCHXEGAWVJMKOL-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16Cl2N4O5/c21-12-6-10-8-26(19(28)13-7-9-2-1-4-24-18(9)31-13)5-3-11(10)15(22)14(12)17(27)25-16(23)20(29)30/h1-2,4,6-7,16H,3,5,8,23H2,(H,25,27)(H,29,30)/t16-/m1/s1.
What are the key properties of (2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid?
(2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid has a molecular weight of 463.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 143797587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).