ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate

C26H29ClN6O5S — CID 59677085

About ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate

ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate (PubChem CID 59677085) has the molecular formula C26H29ClN6O5S and a molecular weight of 573.08 g/mol. Its IUPAC name is ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate
• PubChem CID: 59677085
• Molecular Formula: C26H29ClN6O5S
• Molecular Weight: 573.08 g/mol
• Exact Mass: 572.16
• IUPAC Name: ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate
• SMILES: CCOC(=O)CC(=O)N1C[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
• InChI: InChI=1S/C26H29ClN6O5S/c1-3-38-23(35)10-22(34)33-11-19(29-24(36)18-9-14-8-15(27)4-5-16(14)28-18)20(12-33)30-25(37)26-31-17-6-7-32(2)13-21(17)39-26/h4-5,8-9,19-20,28H,3,6-7,10-13H2,1-2H3,(H,29,36)(H,30,37)/t19-,20-/m1/s1
• InChIKey: ZYNAONWHGDXYNP-WOJBJXKFSA-N
• XLogP: 1.96
• TPSA: 136.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.08
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate?

The IUPAC name of ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate (CID 59677085) is ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate.

What is the SMILES notation for ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate?

The canonical SMILES for ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate is CCOC(=O)CC(=O)N1C[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1.

What is the InChIKey of ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate?

The InChIKey is ZYNAONWHGDXYNP-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H29ClN6O5S/c1-3-38-23(35)10-22(34)33-11-19(29-24(36)18-9-14-8-15(27)4-5-16(14)28-18)20(12-33)30-25(37)26-31-17-6-7-32(2)13-21(17)39-26/h4-5,8-9,19-20,28H,3,6-7,10-13H2,1-2H3,(H,29,36)(H,30,37)/t19-,20-/m1/s1.

What are the key properties of ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate?

ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate has a molecular weight of 573.08 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(3R,4R)-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]pyrrolidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 59677085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).