1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C34H45N7O6S2 — CID 141332792

About 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 141332792) has the molecular formula C34H45N7O6S2 and a molecular weight of 711.91 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 141332792
• Molecular Formula: C34H45N7O6S2
• Molecular Weight: 711.91 g/mol
• Exact Mass: 711.29
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)C1=CC=C2C=C(NC(=O)CN3CCN(C)CC3)N=C2C1
• InChI: InChI=1S/C34H45N7O6S2/c1-24(2)19-41(20-31(42)30(15-25-7-5-4-6-8-25)37-34(44)47-22-27-18-35-23-48-27)49(45,46)28-10-9-26-16-32(36-29(26)17-28)38-33(43)21-40-13-11-39(3)12-14-40/h4-10,16,18,23-24,30-31,42H,11-15,17,19-22H2,1-3H3,(H,37,44)(H,38,43)
• InChIKey: GCAVBSMQSCVIOY-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 156.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.91
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 141332792) is 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)C1=CC=C2C=C(NC(=O)CN3CCN(C)CC3)N=C2C1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is GCAVBSMQSCVIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O6S2/c1-24(2)19-41(20-31(42)30(15-25-7-5-4-6-8-25)37-34(44)47-22-27-18-35-23-48-27)49(45,46)28-10-9-26-16-32(36-29(26)17-28)38-33(43)21-40-13-11-39(3)12-14-40/h4-10,16,18,23-24,30-31,42H,11-15,17,19-22H2,1-3H3,(H,37,44)(H,38,43).

What are the key properties of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 711.91 g/mol, XLogP of 2.50, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-7H-indol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 141332792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).