methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H51N7O7S — CID 118725619

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118725619) has the molecular formula C42H51N7O7S and a molecular weight of 797.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118725619
• Molecular Formula: C42H51N7O7S
• Molecular Weight: 797.98 g/mol
• Exact Mass: 797.36
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2sc(-c3ccc(-c4ccc5oc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C42H51N7O7S/c1-21(2)34(45-41(52)54-7)39(50)48-19-23(5)15-30(48)36-43-29-18-33(57-38(29)47-36)26-11-9-25(10-12-26)27-13-14-32-28(17-27)44-37(56-32)31-16-24(6)20-49(31)40(51)35(22(3)4)46-42(53)55-8/h9-14,17-18,21-24,30-31,34-35H,15-16,19-20H2,1-8H3,(H,43,47)(H,45,52)(H,46,53)/t23-,24-,30-,31-,34-,35-/m0/s1
• InChIKey: ABTWOIURAXDPJM-ATMRAIBISA-N
• XLogP: 7.68
• TPSA: 171.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.98
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118725619) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2sc(-c3ccc(-c4ccc5oc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ABTWOIURAXDPJM-ATMRAIBISA-N. The full InChI is InChI=1S/C42H51N7O7S/c1-21(2)34(45-41(52)54-7)39(50)48-19-23(5)15-30(48)36-43-29-18-33(57-38(29)47-36)26-11-9-25(10-12-26)27-13-14-32-28(17-27)44-37(56-32)31-16-24(6)20-49(31)40(51)35(22(3)4)46-42(53)55-8/h9-14,17-18,21-24,30-31,34-35H,15-16,19-20H2,1-8H3,(H,43,47)(H,45,52)(H,46,53)/t23-,24-,30-,31-,34-,35-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 797.98 g/mol, XLogP of 7.68, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118725619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).