tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate

C38H46N8O7S — CID 71140445

About tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 71140445) has the molecular formula C38H46N8O7S and a molecular weight of 758.90 g/mol. Its IUPAC name is tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 71140445
• Molecular Formula: C38H46N8O7S
• Molecular Weight: 758.90 g/mol
• Exact Mass: 758.32
• IUPAC Name: tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3nc4ccc(NC(=O)NC(=O)C5CCCN5C(=O)OC(C)(C)C)cc4s3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C38H46N8O7S/c1-21(2)30(43-36(50)52-6)34(48)45-17-7-9-27(45)31-39-20-26(41-31)22-11-13-23(14-12-22)33-42-25-16-15-24(19-29(25)54-33)40-35(49)44-32(47)28-10-8-18-46(28)37(51)53-38(3,4)5/h11-16,19-21,27-28,30H,7-10,17-18H2,1-6H3,(H,39,41)(H,43,50)(H2,40,44,47,49)/t27-,28?,30-/m0/s1
• InChIKey: PYUXAJVLIGAEKE-JDSNJFFGSA-N
• XLogP: 6.45
• TPSA: 187.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.90
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate (CID 71140445) is tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3nc4ccc(NC(=O)NC(=O)C5CCCN5C(=O)OC(C)(C)C)cc4s3)cc2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is PYUXAJVLIGAEKE-JDSNJFFGSA-N. The full InChI is InChI=1S/C38H46N8O7S/c1-21(2)30(43-36(50)52-6)34(48)45-17-7-9-27(45)31-39-20-26(41-31)22-11-13-23(14-12-22)33-42-25-16-15-24(19-29(25)54-33)40-35(49)44-32(47)28-10-8-18-46(28)37(51)53-38(3,4)5/h11-16,19-21,27-28,30H,7-10,17-18H2,1-6H3,(H,39,41)(H,43,50)(H2,40,44,47,49)/t27-,28?,30-/m0/s1.

What are the key properties of tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 758.90 g/mol, XLogP of 6.45, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71140445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).