diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate

C24H37N5O7S2 — CID 90131971

About diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 90131971) has the molecular formula C24H37N5O7S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
• PubChem CID: 90131971
• Molecular Formula: C24H37N5O7S2
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.21
• IUPAC Name: diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
• SMILES: CCOC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)(C(=O)OCC)C[C@H]2Sc1cn[nH]n1
• InChI: InChI=1S/C24H37N5O7S2/c1-7-34-20(31)17-16-14(38-15-12-25-29-28-15)11-24(18(16)17,21(32)35-8-2)27-19(30)13(9-10-37-6)26-22(33)36-23(3,4)5/h12-14,16-18H,7-11H2,1-6H3,(H,26,33)(H,27,30)(H,25,28,29)/t13-,14+,16-,17-,18-,24-/m0/s1
• InChIKey: SVJMCMMXDWBHFP-QPJHJJECSA-N
• XLogP: 2.16
• TPSA: 161.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The IUPAC name of diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 90131971) is diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate.

What is the SMILES notation for diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The canonical SMILES for diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)(C(=O)OCC)C[C@H]2Sc1cn[nH]n1.

What is the InChIKey of diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The InChIKey is SVJMCMMXDWBHFP-QPJHJJECSA-N. The full InChI is InChI=1S/C24H37N5O7S2/c1-7-34-20(31)17-16-14(38-15-12-25-29-28-15)11-24(18(16)17,21(32)35-8-2)27-19(30)13(9-10-37-6)26-22(33)36-23(3,4)5/h12-14,16-18H,7-11H2,1-6H3,(H,26,33)(H,27,30)(H,25,28,29)/t13-,14+,16-,17-,18-,24-/m0/s1.

What are the key properties of diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate?

diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 571.72 g/mol, XLogP of 2.16, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (1R,2S,4R,5R,6R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-4-(2H-triazol-4-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 90131971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).