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

C21H18Cl2N4O5 — CID 118201109

IUPAC(2S)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESNC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ncccc3o1)C2)C(=O)O
InChIInChI=1S/C21H18Cl2N4O5/c22-12-6-10-9-27(20(29)16-7-13-15(32-16)2-1-4-25-13)5-3-11(10)18(23)17(12)19(28)26-14(8-24)21(30)31/h1-2,4,6-7,14H,3,5,8-9,24H2,(H,26,28)(H,30,31)/t14-/m0/s1
InChIKeyMIKCLHAXVDUZLB-AWEZNQCLSA-N
MW477.30 g/mol
LogP2.47
Rot. Bonds5

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

(2S)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 118201109) has the molecular formula C21H18Cl2N4O5 and a molecular weight of 477.30 g/mol. Its IUPAC name is (2S)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
PubChem CID118201109
Molecular FormulaC21H18Cl2N4O5
Molecular Weight477.30 g/mol
Exact Mass476.07
IUPAC Name(2S)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESNC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ncccc3o1)C2)C(=O)O
InChIInChI=1S/C21H18Cl2N4O5/c22-12-6-10-9-27(20(29)16-7-13-15(32-16)2-1-4-25-13)5-3-11(10)18(23)17(12)19(28)26-14(8-24)21(30)31/h1-2,4,6-7,14H,3,5,8-9,24H2,(H,26,28)(H,30,31)/t14-/m0/s1
InChIKeyMIKCLHAXVDUZLB-AWEZNQCLSA-N
XLogP2.47
TPSA138.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.30
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-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)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 118201109) is (2S)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ncccc3o1)C2)C(=O)O.
What is the InChIKey of (2S)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The InChIKey is MIKCLHAXVDUZLB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18Cl2N4O5/c22-12-6-10-9-27(20(29)16-7-13-15(32-16)2-1-4-25-13)5-3-11(10)18(23)17(12)19(28)26-14(8-24)21(30)31/h1-2,4,6-7,14H,3,5,8-9,24H2,(H,26,28)(H,30,31)/t14-/m0/s1.
What are the key properties of (2S)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
(2S)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 477.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[[5,7-dichloro-2-(furo[3,2-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 118201109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).