(3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid

C21H22ClN5O4S — CID 54586168

About (3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid

(3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid (PubChem CID 54586168) has the molecular formula C21H22ClN5O4S and a molecular weight of 475.96 g/mol. Its IUPAC name is (3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid
• PubChem CID: 54586168
• Molecular Formula: C21H22ClN5O4S
• Molecular Weight: 475.96 g/mol
• Exact Mass: 475.11
• IUPAC Name: (3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid
• SMILES: CN1CCc2nc(C(=O)NC[C@H](CC(=O)O)NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
• InChI: InChI=1S/C21H22ClN5O4S/c1-27-5-4-15-17(10-27)32-21(26-15)20(31)23-9-13(8-18(28)29)24-19(30)16-7-11-6-12(22)2-3-14(11)25-16/h2-3,6-7,13,25H,4-5,8-10H2,1H3,(H,23,31)(H,24,30)(H,28,29)/t13-/m0/s1
• InChIKey: MBXYCGUSMVLQGG-ZDUSSCGKSA-N
• XLogP: 2.27
• TPSA: 127.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.96
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid?

The IUPAC name of (3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid (CID 54586168) is (3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid.

What is the SMILES notation for (3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid?

The canonical SMILES for (3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid is CN1CCc2nc(C(=O)NC[C@H](CC(=O)O)NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.

What is the InChIKey of (3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid?

The InChIKey is MBXYCGUSMVLQGG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22ClN5O4S/c1-27-5-4-15-17(10-27)32-21(26-15)20(31)23-9-13(8-18(28)29)24-19(30)16-7-11-6-12(22)2-3-14(11)25-16/h2-3,6-7,13,25H,4-5,8-10H2,1H3,(H,23,31)(H,24,30)(H,28,29)/t13-/m0/s1.

What are the key properties of (3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid?

(3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid has a molecular weight of 475.96 g/mol, XLogP of 2.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 54586168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).