methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H44N10O7S — CID 53241684

About methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53241684) has the molecular formula C38H44N10O7S and a molecular weight of 784.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53241684
• Molecular Formula: C38H44N10O7S
• Molecular Weight: 784.90 g/mol
• Exact Mass: 784.31
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3nc(-c4nc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5s4)oc32)[nH]1)C(C)C
• InChI: InChI=1S/C38H44N10O7S/c1-17(2)25(45-37(51)53-5)35(49)47-15-7-9-23(47)31-39-19-11-13-21-29(27(19)43-31)55-33(41-21)34-42-22-14-12-20-28(30(22)56-34)44-32(40-20)24-10-8-16-48(24)36(50)26(18(3)4)46-38(52)54-6/h11-14,17-18,23-26H,7-10,15-16H2,1-6H3,(H,39,43)(H,40,44)(H,45,51)(H,46,52)/t23-,24-,25-,26-/m0/s1
• InChIKey: TXGRXMRXYTWPRG-CQJMVLFOSA-N
• XLogP: 5.95
• TPSA: 213.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.90
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53241684) is methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3nc(-c4nc5ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5s4)oc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is TXGRXMRXYTWPRG-CQJMVLFOSA-N. The full InChI is InChI=1S/C38H44N10O7S/c1-17(2)25(45-37(51)53-5)35(49)47-15-7-9-23(47)31-39-19-11-13-21-29(27(19)43-31)55-33(41-21)34-42-22-14-12-20-28(30(22)56-34)44-32(40-20)24-10-8-16-48(24)36(50)26(18(3)4)46-38(52)54-6/h11-14,17-18,23-26H,7-10,15-16H2,1-6H3,(H,39,43)(H,40,44)(H,45,51)(H,46,52)/t23-,24-,25-,26-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 784.90 g/mol, XLogP of 5.95, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[2-[7-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-6H-imidazo[4,5-g][1,3]benzothiazol-2-yl]-6H-imidazo[4,5-g][1,3]benzoxazol-7-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53241684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).