[1-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate

C28H33ClN6O5S — CID 59676819

About [1-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate

[1-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 59676819) has the molecular formula C28H33ClN6O5S and a molecular weight of 601.13 g/mol. Its IUPAC name is [1-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
• PubChem CID: 59676819
• Molecular Formula: C28H33ClN6O5S
• Molecular Weight: 601.13 g/mol
• Exact Mass: 600.19
• IUPAC Name: [1-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)OC(C)(C)C(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
• InChI: InChI=1S/C28H33ClN6O5S/c1-15(36)40-28(2,3)27(39)35-10-8-19(31-24(37)21-12-16-11-17(29)5-6-18(16)30-21)22(13-35)32-25(38)26-33-20-7-9-34(4)14-23(20)41-26/h5-6,11-12,19,22,30H,7-10,13-14H2,1-4H3,(H,31,37)(H,32,38)/t19-,22+/m0/s1
• InChIKey: JZDFSYXLUBUTDL-SIKLNZKXSA-N
• XLogP: 2.74
• TPSA: 136.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.13
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate (CID 59676819) is [1-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate.

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

The canonical SMILES for [1-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1.

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

The InChIKey is JZDFSYXLUBUTDL-SIKLNZKXSA-N. The full InChI is InChI=1S/C28H33ClN6O5S/c1-15(36)40-28(2,3)27(39)35-10-8-19(31-24(37)21-12-16-11-17(29)5-6-18(16)30-21)22(13-35)32-25(38)26-33-20-7-9-34(4)14-23(20)41-26/h5-6,11-12,19,22,30H,7-10,13-14H2,1-4H3,(H,31,37)(H,32,38)/t19-,22+/m0/s1.

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

[1-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 601.13 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 59676819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).