(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid

C26H23Cl2N5O4S — CID 170056121

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

(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid (PubChem CID 170056121) has the molecular formula C26H23Cl2N5O4S and a molecular weight of 572.47 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid
• PubChem CID: 170056121
• Molecular Formula: C26H23Cl2N5O4S
• Molecular Weight: 572.47 g/mol
• Exact Mass: 571.08
• IUPAC Name: (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid
• SMILES: O=C(N[C@@H](CNCc1cccs1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2
• InChI: InChI=1S/C26H23Cl2N5O4S/c27-19-10-15-14-32(25(35)20-11-16-4-1-2-7-33(16)31-20)8-6-18(15)23(28)22(19)24(34)30-21(26(36)37)13-29-12-17-5-3-9-38-17/h1-5,7,9-11,21,29H,6,8,12-14H2,(H,30,34)(H,36,37)/t21-/m0/s1
• InChIKey: MZRIXXRWDGGKLW-NRFANRHFSA-N
• XLogP: 3.87
• TPSA: 116.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.47
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid?

The IUPAC name of (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid (CID 170056121) is (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid.

What is the SMILES notation for (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid?

The canonical SMILES for (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid is O=C(N[C@@H](CNCc1cccs1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2.

What is the InChIKey of (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid?

The InChIKey is MZRIXXRWDGGKLW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23Cl2N5O4S/c27-19-10-15-14-32(25(35)20-11-16-4-1-2-7-33(16)31-20)8-6-18(15)23(28)22(19)24(34)30-21(26(36)37)13-29-12-17-5-3-9-38-17/h1-5,7,9-11,21,29H,6,8,12-14H2,(H,30,34)(H,36,37)/t21-/m0/s1.

What are the key properties of (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid?

(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid has a molecular weight of 572.47 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 170056121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).