oxolan-3-yl N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C27H36N4O6S — CID 141332762

About oxolan-3-yl N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

oxolan-3-yl N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 141332762) has the molecular formula C27H36N4O6S and a molecular weight of 544.67 g/mol. Its IUPAC name is oxolan-3-yl N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: oxolan-3-yl N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 141332762
• Molecular Formula: C27H36N4O6S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.24
• IUPAC Name: oxolan-3-yl N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)C1=CC=C2C=C(N)N=C2C1
• InChI: InChI=1S/C27H36N4O6S/c1-18(2)15-31(38(34,35)22-9-8-20-13-26(28)29-23(20)14-22)16-25(32)24(12-19-6-4-3-5-7-19)30-27(33)37-21-10-11-36-17-21/h3-9,13,18,21,24-25,32H,10-12,14-17,28H2,1-2H3,(H,30,33)
• InChIKey: RGNHPOUYXQJAJO-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 143.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of oxolan-3-yl N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 141332762) is oxolan-3-yl N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for oxolan-3-yl N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)C1=CC=C2C=C(N)N=C2C1.

What is the InChIKey of oxolan-3-yl N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is RGNHPOUYXQJAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6S/c1-18(2)15-31(38(34,35)22-9-8-20-13-26(28)29-23(20)14-22)16-25(32)24(12-19-6-4-3-5-7-19)30-27(33)37-21-10-11-36-17-21/h3-9,13,18,21,24-25,32H,10-12,14-17,28H2,1-2H3,(H,30,33).

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

oxolan-3-yl N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 544.67 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 141332762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).