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

C48H56N10O8 — CID 88981087

IUPACmethyl N-[(2R)-1-[2-[6-[6-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-2-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCCC1c1nc2ccc(C(=O)N3Cc4cc5c(cc4C3)CN(C(=O)c3ccc4nc(C6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]c4c3)C5)cc2[nH]1)C(C)C
InChIInChI=1S/C48H56N10O8/c1-25(2)40(53-39(60)24-59)46(63)57-14-6-8-37(57)42-49-33-12-10-27(18-35(33)51-42)44(61)55-20-29-16-31-22-56(23-32(31)17-30(29)21-55)45(62)28-11-13-34-36(19-28)52-43(50-34)38-9-7-15-58(38)47(64)41(26(3)4)54-48(65)66-5/h10-13,16-19,25-26,37-38,40-41,59H,6-9,14-15,20-24H2,1-5H3,(H,49,51)(H,50,52)(H,53,60)(H,54,65)/t37?,38?,40-,41+/m0/s1
InChIKeyDUWXKQLSBZSTGT-HHOPRKQWSA-N
MW901.04 g/mol
LogP4.59
Rot. Bonds11

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

methyl N-[(2R)-1-[2-[6-[6-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-2-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 88981087) has the molecular formula C48H56N10O8 and a molecular weight of 901.04 g/mol. Its IUPAC name is methyl N-[(2R)-1-[2-[6-[6-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-2-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-1-[2-[6-[6-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-2-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID88981087
Molecular FormulaC48H56N10O8
Molecular Weight901.04 g/mol
Exact Mass900.43
IUPAC Namemethyl N-[(2R)-1-[2-[6-[6-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-2-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCCC1c1nc2ccc(C(=O)N3Cc4cc5c(cc4C3)CN(C(=O)c3ccc4nc(C6CCCN6C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]c4c3)C5)cc2[nH]1)C(C)C
InChIInChI=1S/C48H56N10O8/c1-25(2)40(53-39(60)24-59)46(63)57-14-6-8-37(57)42-49-33-12-10-27(18-35(33)51-42)44(61)55-20-29-16-31-22-56(23-32(31)17-30(29)21-55)45(62)28-11-13-34-36(19-28)52-43(50-34)38-9-7-15-58(38)47(64)41(26(3)4)54-48(65)66-5/h10-13,16-19,25-26,37-38,40-41,59H,6-9,14-15,20-24H2,1-5H3,(H,49,51)(H,50,52)(H,53,60)(H,54,65)/t37?,38?,40-,41+/m0/s1
InChIKeyDUWXKQLSBZSTGT-HHOPRKQWSA-N
XLogP4.59
TPSA226.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500901.04
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[2-[6-[6-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-2-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-[6-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-2-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 88981087) is methyl N-[(2R)-1-[2-[6-[6-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-2-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-[6-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-2-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-[6-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-2-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)CO)C(C)C)[nH]c4c3)C5)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2R)-1-[2-[6-[6-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-2-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DUWXKQLSBZSTGT-HHOPRKQWSA-N. The full InChI is InChI=1S/C48H56N10O8/c1-25(2)40(53-39(60)24-59)46(63)57-14-6-8-37(57)42-49-33-12-10-27(18-35(33)51-42)44(61)55-20-29-16-31-22-56(23-32(31)17-30(29)21-55)45(62)28-11-13-34-36(19-28)52-43(50-34)38-9-7-15-58(38)47(64)41(26(3)4)54-48(65)66-5/h10-13,16-19,25-26,37-38,40-41,59H,6-9,14-15,20-24H2,1-5H3,(H,49,51)(H,50,52)(H,53,60)(H,54,65)/t37?,38?,40-,41+/m0/s1.
What are the key properties of methyl N-[(2R)-1-[2-[6-[6-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-2-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2R)-1-[2-[6-[6-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-2-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 4.59, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-1-[2-[6-[6-[2-[1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carbonyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindole-2-carbonyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88981087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).