(1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C18H22F3N5O7S — CID 90098768

About (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 90098768) has the molecular formula C18H22F3N5O7S and a molecular weight of 509.46 g/mol. Its IUPAC name is (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
• PubChem CID: 90098768
• Molecular Formula: C18H22F3N5O7S
• Molecular Weight: 509.46 g/mol
• Exact Mass: 509.12
• IUPAC Name: (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
• SMILES: CC(C)(C)OC(=O)NCC(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2n[nH]c(C(F)(F)F)n2)[C@H]2[C@H](C(=O)O)[C@H]21
• InChI: InChI=1S/C18H22F3N5O7S/c1-16(2,3)33-15(32)22-5-7(27)24-17(13(30)31)4-6(8-9(10(8)17)11(28)29)34-14-23-12(25-26-14)18(19,20)21/h6,8-10H,4-5H2,1-3H3,(H,22,32)(H,24,27)(H,28,29)(H,30,31)(H,23,25,26)/t6-,8+,9+,10+,17+/m1/s1
• InChIKey: UGLHGMBJJDWNMQ-IJIZJYMVSA-N
• XLogP: 1.10
• TPSA: 183.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?

The IUPAC name of (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 90098768) is (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

What is the SMILES notation for (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?

The canonical SMILES for (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is CC(C)(C)OC(=O)NCC(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2n[nH]c(C(F)(F)F)n2)[C@H]2[C@H](C(=O)O)[C@H]21.

What is the InChIKey of (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?

The InChIKey is UGLHGMBJJDWNMQ-IJIZJYMVSA-N. The full InChI is InChI=1S/C18H22F3N5O7S/c1-16(2,3)33-15(32)22-5-7(27)24-17(13(30)31)4-6(8-9(10(8)17)11(28)29)34-14-23-12(25-26-14)18(19,20)21/h6,8-10H,4-5H2,1-3H3,(H,22,32)(H,24,27)(H,28,29)(H,30,31)(H,23,25,26)/t6-,8+,9+,10+,17+/m1/s1.

What are the key properties of (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?

(1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 509.46 g/mol, XLogP of 1.10, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 90098768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).