[(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C46H52N8O6 — CID 71254762

About [(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 71254762) has the molecular formula C46H52N8O6 and a molecular weight of 812.97 g/mol. Its IUPAC name is [(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 71254762
• Molecular Formula: C46H52N8O6
• Molecular Weight: 812.97 g/mol
• Exact Mass: 812.40
• IUPAC Name: [(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5ccc6nc([C@@H]7CCC[C@@H]7NC(=O)[C@@H](NC(=O)O)C(C)C)[nH]c6c5)cc4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C46H52N8O6/c1-24(2)38(52-45(57)58)43(55)50-33-9-6-8-32(33)41-47-34-19-16-29(23-36(34)49-41)27-13-11-26(12-14-27)28-15-18-31-30(22-28)17-20-35-40(31)51-42(48-35)37-10-7-21-54(37)44(56)39(25(3)4)53-46(59)60-5/h11-20,22-25,32-33,37-39,52H,6-10,21H2,1-5H3,(H,47,49)(H,48,51)(H,50,55)(H,53,59)(H,57,58)/t32-,33+,37+,38+,39+/m1/s1
• InChIKey: BZUITGVUVZYOBC-ZLHQAIGTSA-N
• XLogP: 8.02
• TPSA: 194.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.97
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 71254762) is [(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5ccc6nc([C@@H]7CCC[C@@H]7NC(=O)[C@@H](NC(=O)O)C(C)C)[nH]c6c5)cc4)ccc32)[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is BZUITGVUVZYOBC-ZLHQAIGTSA-N. The full InChI is InChI=1S/C46H52N8O6/c1-24(2)38(52-45(57)58)43(55)50-33-9-6-8-32(33)41-47-34-19-16-29(23-36(34)49-41)27-13-11-26(12-14-27)28-15-18-31-30(22-28)17-20-35-40(31)51-42(48-35)37-10-7-21-54(37)44(56)39(25(3)4)53-46(59)60-5/h11-20,22-25,32-33,37-39,52H,6-10,21H2,1-5H3,(H,47,49)(H,48,51)(H,50,55)(H,53,59)(H,57,58)/t32-,33+,37+,38+,39+/m1/s1.

What are the key properties of [(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 812.97 g/mol, XLogP of 8.02, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1S,2R)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 71254762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).