methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H56N10O8 — CID 88991179

About methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 88991179) has the molecular formula C48H56N10O8 and a molecular weight of 901.04 g/mol. Its IUPAC name is methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 88991179
• Molecular Formula: C48H56N10O8
• Molecular Weight: 901.04 g/mol
• Exact Mass: 900.43
• IUPAC Name: methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(C(=O)N3Cc4cc5c(cc4C3)CN(C(=O)c3ccc4nc(C6CCCN6C(=O)[C@H](NC(=O)OC)C(C)C)[nH]c4c3)C5)cc2[nH]1)C(C)C
• InChI: InChI=1S/C48H56N10O8/c1-25(2)39(53-47(63)65-5)45(61)57-15-7-9-37(57)41-49-33-13-11-27(19-35(33)51-41)43(59)55-21-29-17-31-23-56(24-32(31)18-30(29)22-55)44(60)28-12-14-34-36(20-28)52-42(50-34)38-10-8-16-58(38)46(62)40(26(3)4)54-48(64)66-6/h11-14,17-20,25-26,37-40H,7-10,15-16,21-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,63)(H,54,64)/t37?,38?,39-,40+
• InChIKey: RHJGIGKUPZWQRB-DFYFNUCLSA-N
• XLogP: 5.84
• TPSA: 215.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.04
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 88991179) is methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(C(=O)N3Cc4cc5c(cc4C3)CN(C(=O)c3ccc4nc(C6CCCN6C(=O)[C@H](NC(=O)OC)C(C)C)[nH]c4c3)C5)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RHJGIGKUPZWQRB-DFYFNUCLSA-N. The full InChI is InChI=1S/C48H56N10O8/c1-25(2)39(53-47(63)65-5)45(61)57-15-7-9-37(57)41-49-33-13-11-27(19-35(33)51-41)43(59)55-21-29-17-31-23-56(24-32(31)18-30(29)22-55)44(60)28-12-14-34-36(20-28)52-42(50-34)38-10-8-16-58(38)46(62)40(26(3)4)54-48(64)66-6/h11-14,17-20,25-26,37-40H,7-10,15-16,21-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,63)(H,54,64)/t37?,38?,39-,40+.

What are the key properties of methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 901.04 g/mol, XLogP of 5.84, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-6-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88991179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).