methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H53N7O6 — CID 130401843

About methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130401843) has the molecular formula C42H53N7O6 and a molecular weight of 751.93 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130401843
• Molecular Formula: C42H53N7O6
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.41
• IUPAC Name: methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1[nH]c(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)c2c1CCC2)C(C)C
• InChI: InChI=1S/C42H53N7O6/c1-23(2)34(46-41(52)54-5)39(50)48-20-8-12-32(48)37-29-11-7-10-28(29)36(45-37)26-16-14-25(15-17-26)27-18-19-30-31(22-27)44-38(43-30)33-13-9-21-49(33)40(51)35(24(3)4)47-42(53)55-6/h14-19,22-24,32-35,45H,7-13,20-21H2,1-6H3,(H,43,44)(H,46,52)(H,47,53)/t32-,33-,34?,35-/m0/s1
• InChIKey: DJLSMUQBYSRLSG-WPMKRRKKSA-N
• XLogP: 6.80
• TPSA: 161.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130401843) is methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1[nH]c(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)c2c1CCC2)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DJLSMUQBYSRLSG-WPMKRRKKSA-N. The full InChI is InChI=1S/C42H53N7O6/c1-23(2)34(46-41(52)54-5)39(50)48-20-8-12-32(48)37-29-11-7-10-28(29)36(45-37)26-16-14-25(15-17-26)27-18-19-30-31(22-27)44-38(43-30)33-13-9-21-49(33)40(51)35(24(3)4)47-42(53)55-6/h14-19,22-24,32-35,45H,7-13,20-21H2,1-6H3,(H,43,44)(H,46,52)(H,47,53)/t32-,33-,34?,35-/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 751.93 g/mol, XLogP of 6.80, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130401843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).