(2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C21H19Cl2N3O5 — CID 71022428

IUPAC(2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1Cc3cccnc3O1)C2)C(=O)O
InChIInChI=1S/C21H19Cl2N3O5/c1-10(21(29)30)25-18(27)16-14(22)7-12-9-26(6-4-13(12)17(16)23)20(28)15-8-11-3-2-5-24-19(11)31-15/h2-3,5,7,10,15H,4,6,8-9H2,1H3,(H,25,27)(H,29,30)/t10-,15?/m0/s1
InChIKeyPQCJPPAVXQYSLH-MYHCZTBNSA-N
MW464.31 g/mol
LogP2.48
Rot. Bonds4

About (2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

(2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 71022428) has the molecular formula C21H19Cl2N3O5 and a molecular weight of 464.31 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
PubChem CID71022428
Molecular FormulaC21H19Cl2N3O5
Molecular Weight464.31 g/mol
Exact Mass463.07
IUPAC Name(2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1Cc3cccnc3O1)C2)C(=O)O
InChIInChI=1S/C21H19Cl2N3O5/c1-10(21(29)30)25-18(27)16-14(22)7-12-9-26(6-4-13(12)17(16)23)20(28)15-8-11-3-2-5-24-19(11)31-15/h2-3,5,7,10,15H,4,6,8-9H2,1H3,(H,25,27)(H,29,30)/t10-,15?/m0/s1
InChIKeyPQCJPPAVXQYSLH-MYHCZTBNSA-N
XLogP2.48
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 71022428) is (2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1Cc3cccnc3O1)C2)C(=O)O.
What is the InChIKey of (2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The InChIKey is PQCJPPAVXQYSLH-MYHCZTBNSA-N. The full InChI is InChI=1S/C21H19Cl2N3O5/c1-10(21(29)30)25-18(27)16-14(22)7-12-9-26(6-4-13(12)17(16)23)20(28)15-8-11-3-2-5-24-19(11)31-15/h2-3,5,7,10,15H,4,6,8-9H2,1H3,(H,25,27)(H,29,30)/t10-,15?/m0/s1.
What are the key properties of (2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
(2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 464.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5,7-dichloro-2-(2,3-dihydrofuro[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71022428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).