propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

C34H50N4O8S — CID 10233545

About propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 10233545) has the molecular formula C34H50N4O8S and a molecular weight of 674.86 g/mol. Its IUPAC name is propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 10233545
• Molecular Formula: C34H50N4O8S
• Molecular Weight: 674.86 g/mol
• Exact Mass: 674.33
• IUPAC Name: propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)OC(C)C)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C34H50N4O8S/c1-22(2)20-38(47(43,44)26-13-14-29-25(18-26)15-16-45-29)21-28(39)27(17-24-11-9-8-10-12-24)36-32(41)31(34(5,6)7)37-30(40)19-35-33(42)46-23(3)4/h8-14,18,22-23,27-28,31,39H,15-17,19-21H2,1-7H3,(H,35,42)(H,36,41)(H,37,40)/t27-,28+,31+/m0/s1
• InChIKey: VPSAZCMCPWBSLG-WTNLLYQRSA-N
• XLogP: 3.02
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.86
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (CID 10233545) is propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)OC(C)C)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)CCO2.

What is the InChIKey of propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is VPSAZCMCPWBSLG-WTNLLYQRSA-N. The full InChI is InChI=1S/C34H50N4O8S/c1-22(2)20-38(47(43,44)26-13-14-29-25(18-26)15-16-45-29)21-28(39)27(17-24-11-9-8-10-12-24)36-32(41)31(34(5,6)7)37-30(40)19-35-33(42)46-23(3)4/h8-14,18,22-23,27-28,31,39H,15-17,19-21H2,1-7H3,(H,35,42)(H,36,41)(H,37,40)/t27-,28+,31+/m0/s1.

What are the key properties of propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 674.86 g/mol, XLogP of 3.02, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 10233545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).