[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate

C43H53N5O12S — CID 58315925

About [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate

[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate (PubChem CID 58315925) has the molecular formula C43H53N5O12S and a molecular weight of 863.99 g/mol. Its IUPAC name is [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate
• PubChem CID: 58315925
• Molecular Formula: C43H53N5O12S
• Molecular Weight: 863.99 g/mol
• Exact Mass: 863.34
• IUPAC Name: [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)C(=O)OCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)[C@]3(C)CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)c3scnc23)cc1)C(C)C
• InChI: InChI=1S/C43H53N5O12S/c1-24(2)32(45-40(55)57-7)36(51)47-19-9-17-42(47,5)38(53)59-21-30(49)27-13-11-26(12-14-27)28-15-16-29(35-34(28)44-23-61-35)31(50)22-60-39(54)43(6)18-10-20-48(43)37(52)33(25(3)4)46-41(56)58-8/h11-16,23-25,32-33H,9-10,17-22H2,1-8H3,(H,45,55)(H,46,56)/t32-,33-,42-,43-/m0/s1
• InChIKey: LSJATGVRXXHHRM-DYRJIZOUSA-N
• XLogP: 4.94
• TPSA: 216.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.99
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate?

The IUPAC name of [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate (CID 58315925) is [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate.

What is the SMILES notation for [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate?

The canonical SMILES for [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)C(=O)OCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)[C@]3(C)CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)c3scnc23)cc1)C(C)C.

What is the InChIKey of [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate?

The InChIKey is LSJATGVRXXHHRM-DYRJIZOUSA-N. The full InChI is InChI=1S/C43H53N5O12S/c1-24(2)32(45-40(55)57-7)36(51)47-19-9-17-42(47,5)38(53)59-21-30(49)27-13-11-26(12-14-27)28-15-16-29(35-34(28)44-23-61-35)31(50)22-60-39(54)43(6)18-10-20-48(43)37(52)33(25(3)4)46-41(56)58-8/h11-16,23-25,32-33H,9-10,17-22H2,1-8H3,(H,45,55)(H,46,56)/t32-,33-,42-,43-/m0/s1.

What are the key properties of [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate?

[2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate has a molecular weight of 863.99 g/mol, XLogP of 4.94, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]oxyacetyl]-1,3-benzothiazol-4-yl]phenyl]-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 58315925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).