methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C37H43N9O8S — CID 71142741

About methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71142741) has the molecular formula C37H43N9O8S and a molecular weight of 773.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71142741
• Molecular Formula: C37H43N9O8S
• Molecular Weight: 773.87 g/mol
• Exact Mass: 773.30
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3nc4ccc(NC(=O)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)cc4s3)cc2)[nH]1
• InChI: InChI=1S/C37H43N9O8S/c1-20(2)30(43-37(52)54-4)34(49)46-16-6-8-27(46)32(48)44-35(50)40-23-13-14-24-28(17-23)55-33(42-24)22-11-9-21(10-12-22)25-18-38-31(41-25)26-7-5-15-45(26)29(47)19-39-36(51)53-3/h9-14,17-18,20,26-27,30H,5-8,15-16,19H2,1-4H3,(H,38,41)(H,39,51)(H,43,52)(H2,40,44,48,50)/t26-,27-,30-/m0/s1
• InChIKey: FNYIUOISWJPNHB-VWYPKUQYSA-N
• XLogP: 4.39
• TPSA: 217.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.87
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71142741) is methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3nc4ccc(NC(=O)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)cc4s3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FNYIUOISWJPNHB-VWYPKUQYSA-N. The full InChI is InChI=1S/C37H43N9O8S/c1-20(2)30(43-37(52)54-4)34(49)46-16-6-8-27(46)32(48)44-35(50)40-23-13-14-24-28(17-23)55-33(42-24)22-11-9-21(10-12-22)25-18-38-31(41-25)26-7-5-15-45(26)29(47)19-39-36(51)53-3/h9-14,17-18,20,26-27,30H,5-8,15-16,19H2,1-4H3,(H,38,41)(H,39,51)(H,43,52)(H2,40,44,48,50)/t26-,27-,30-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 773.87 g/mol, XLogP of 4.39, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[[2-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-benzothiazol-6-yl]carbamoylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71142741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).