2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid

C31H44N4O8S — CID 91300449

About 2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid

2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid (PubChem CID 91300449) has the molecular formula C31H44N4O8S and a molecular weight of 632.78 g/mol. Its IUPAC name is 2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid
• PubChem CID: 91300449
• Molecular Formula: C31H44N4O8S
• Molecular Weight: 632.78 g/mol
• Exact Mass: 632.29
• IUPAC Name: 2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid
• SMILES: COc1ccc(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CC3OC2N3CC(=O)O)c(CC(C)C)c1
• InChI: InChI=1S/C31H44N4O8S/c1-19(2)13-22-15-23(42-5)11-12-26(22)44(40,41)32-16-25(36)24(14-21-9-7-6-8-10-21)33-30(39)29(20(3)4)35-17-27-34(18-28(37)38)31(35)43-27/h6-12,15,19-20,24-25,27,29,31-32,36H,13-14,16-18H2,1-5H3,(H,33,39)(H,37,38)/t24-,25+,27?,29-,31?/m0/s1
• InChIKey: KLBCRZLMDMKVMH-VRNAWTPSSA-N
• XLogP: 1.63
• TPSA: 157.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.78
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid?

The IUPAC name of 2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid (CID 91300449) is 2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid.

What is the SMILES notation for 2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid?

The canonical SMILES for 2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid is COc1ccc(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CC3OC2N3CC(=O)O)c(CC(C)C)c1.

What is the InChIKey of 2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid?

The InChIKey is KLBCRZLMDMKVMH-VRNAWTPSSA-N. The full InChI is InChI=1S/C31H44N4O8S/c1-19(2)13-22-15-23(42-5)11-12-26(22)44(40,41)32-16-25(36)24(14-21-9-7-6-8-10-21)33-30(39)29(20(3)4)35-17-27-34(18-28(37)38)31(35)43-27/h6-12,15,19-20,24-25,27,29,31-32,36H,13-14,16-18H2,1-5H3,(H,33,39)(H,37,38)/t24-,25+,27?,29-,31?/m0/s1.

What are the key properties of 2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid?

2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid has a molecular weight of 632.78 g/mol, XLogP of 1.63, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid is sourced from PubChem (CID 91300449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).