methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C46H54N10O4 — CID 58348578

About methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58348578) has the molecular formula C46H54N10O4 and a molecular weight of 811.00 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 58348578
• Molecular Formula: C46H54N10O4
• Molecular Weight: 811.00 g/mol
• Exact Mass: 810.43
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](Nc6ncccn6)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C46H54N10O4/c1-25(2)39(53-45-47-17-8-18-48-45)43(57)55-23-27(5)19-37(55)41-49-33-15-13-31(21-35(33)51-41)29-9-11-30(12-10-29)32-14-16-34-36(22-32)52-42(50-34)38-20-28(6)24-56(38)44(58)40(26(3)4)54-46(59)60-7/h8-18,21-22,25-28,37-40H,19-20,23-24H2,1-7H3,(H,49,51)(H,50,52)(H,54,59)(H,47,48,53)/t27-,28-,37-,38-,39-,40-/m0/s1
• InChIKey: OIOSKUMVNCEQJP-JVGMIBGKSA-N
• XLogP: 7.90
• TPSA: 174.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.00
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 58348578) is methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](Nc6ncccn6)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is OIOSKUMVNCEQJP-JVGMIBGKSA-N. The full InChI is InChI=1S/C46H54N10O4/c1-25(2)39(53-45-47-17-8-18-48-45)43(57)55-23-27(5)19-37(55)41-49-33-15-13-31(21-35(33)51-41)29-9-11-30(12-10-29)32-14-16-34-36(22-32)52-42(50-34)38-20-28(6)24-56(38)44(58)40(26(3)4)54-46(59)60-7/h8-18,21-22,25-28,37-40H,19-20,23-24H2,1-7H3,(H,49,51)(H,50,52)(H,54,59)(H,47,48,53)/t27-,28-,37-,38-,39-,40-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 811.00 g/mol, XLogP of 7.90, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58348578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).