methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C84H101N15O13S — CID 123976961

About methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123976961) has the molecular formula C84H101N15O13S and a molecular weight of 1560.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123976961
• Molecular Formula: C84H101N15O13S
• Molecular Weight: 1560.89 g/mol
• Exact Mass: 1559.74
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3s2)cc1)C(C)C)OC.COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3cccc4c(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)cccc34)cc2[nH]1)C(C)C
• InChI: InChI=1S/C46H52N8O6.C38H49N7O7S/c1-25(2)39(51-45(57)59-5)43(55)53-21-9-15-37(53)41-47-33-19-17-27(23-35(33)49-41)29-11-7-14-32-30(12-8-13-31(29)32)28-18-20-34-36(24-28)50-42(48-34)38-16-10-22-54(38)44(56)40(26(3)4)52-46(58)60-6;1-21(2)31(39-23(5)51-6)36(48)44-18-8-10-28(44)33(46)40-25-14-12-24(13-15-25)35-42-27-17-16-26(20-30(27)53-35)41-34(47)29-11-9-19-45(29)37(49)32(22(3)4)43-38(50)52-7/h7-8,11-14,17-20,23-26,37-40H,9-10,15-16,21-22H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);12-17,20-22,28-29,31-32,39H,5,8-11,18-19H2,1-4,6-7H3,(H,40,46)(H,41,47)(H,43,50)/t37-,38?,39-,40?;28-,29-,31-,32-/m00/s1
• InChIKey: FBPLNPOIUMKIGD-DAOOBQIASA-N
• XLogP: 12.95
• TPSA: 345.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1560.89
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123976961) is methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3s2)cc1)C(C)C)OC.COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3cccc4c(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)cccc34)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FBPLNPOIUMKIGD-DAOOBQIASA-N. The full InChI is InChI=1S/C46H52N8O6.C38H49N7O7S/c1-25(2)39(51-45(57)59-5)43(55)53-21-9-15-37(53)41-47-33-19-17-27(23-35(33)49-41)29-11-7-14-32-30(12-8-13-31(29)32)28-18-20-34-36(24-28)50-42(48-34)38-16-10-22-54(38)44(56)40(26(3)4)52-46(58)60-6;1-21(2)31(39-23(5)51-6)36(48)44-18-8-10-28(44)33(46)40-25-14-12-24(13-15-25)35-42-27-17-16-26(20-30(27)53-35)41-34(47)29-11-9-19-45(29)37(49)32(22(3)4)43-38(50)52-7/h7-8,11-14,17-20,23-26,37-40H,9-10,15-16,21-22H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);12-17,20-22,28-29,31-32,39H,5,8-11,18-19H2,1-4,6-7H3,(H,40,46)(H,41,47)(H,43,50)/t37-,38?,39-,40?;28-,29-,31-,32-/m00/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1560.89 g/mol, XLogP of 12.95, 23 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[2-[4-[[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-benzothiazol-6-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123976961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).