3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid

C27H34N6O4S — CID 142198104

About 3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid

3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid (PubChem CID 142198104) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 142198104
• Molecular Formula: C27H34N6O4S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.24
• IUPAC Name: 3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1ccc2[nH]c(C(=O)N[C@@H]3CN(CCC(=O)O)C[C@H]3NC(=O)c3nc4c(s3)CN(C(C)C)CC4)cc2c1
• InChI: InChI=1S/C27H34N6O4S/c1-15(2)33-9-6-19-23(14-33)38-27(31-19)26(37)30-22-13-32(8-7-24(34)35)12-21(22)29-25(36)20-11-17-10-16(3)4-5-18(17)28-20/h4-5,10-11,15,21-22,28H,6-9,12-14H2,1-3H3,(H,29,36)(H,30,37)(H,34,35)/t21-,22-/m1/s1
• InChIKey: KSVYSRKSBCUWBZ-FGZHOGPDSA-N
• XLogP: 2.39
• TPSA: 130.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid (CID 142198104) is 3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid is Cc1ccc2[nH]c(C(=O)N[C@@H]3CN(CCC(=O)O)C[C@H]3NC(=O)c3nc4c(s3)CN(C(C)C)CC4)cc2c1.

What is the InChIKey of 3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid?

The InChIKey is KSVYSRKSBCUWBZ-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-15(2)33-9-6-19-23(14-33)38-27(31-19)26(37)30-22-13-32(8-7-24(34)35)12-21(22)29-25(36)20-11-17-10-16(3)4-5-18(17)28-20/h4-5,10-11,15,21-22,28H,6-9,12-14H2,1-3H3,(H,29,36)(H,30,37)(H,34,35)/t21-,22-/m1/s1.

What are the key properties of 3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid?

3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid has a molecular weight of 538.67 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-3-[(5-methyl-1H-indole-2-carbonyl)amino]-4-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 142198104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).