methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H58N8O8 — CID 127052830

IUPACmethyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCCO[C@@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIInChI=1S/C47H58N8O8/c1-25(2)38(52-46(58)61-6)44(56)54-24-33(63-19-18-60-5)22-37(54)42-48-23-36(50-42)28-10-8-27(9-11-28)29-13-16-34-30(20-29)14-17-35-40(34)51-43(49-35)41-31-12-15-32(21-31)55(41)45(57)39(26(3)4)53-47(59)62-7/h8-11,13-14,16-17,20,23,25-26,31-33,37-39,41H,12,15,18-19,21-22,24H2,1-7H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t31-,32+,33+,37-,38-,39-,41-/m0/s1
InChIKeyAVBGQTOLFBYNBK-FRXXFARTSA-N
MW863.03 g/mol
LogP6.89
Rot. Bonds14

About methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 127052830) has the molecular formula C47H58N8O8 and a molecular weight of 863.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID127052830
Molecular FormulaC47H58N8O8
Molecular Weight863.03 g/mol
Exact Mass862.44
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCCO[C@@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIInChI=1S/C47H58N8O8/c1-25(2)38(52-46(58)61-6)44(56)54-24-33(63-19-18-60-5)22-37(54)42-48-23-36(50-42)28-10-8-27(9-11-28)29-13-16-34-30(20-29)14-17-35-40(34)51-43(49-35)41-31-12-15-32(21-31)55(41)45(57)39(26(3)4)53-47(59)62-7/h8-11,13-14,16-17,20,23,25-26,31-33,37-39,41H,12,15,18-19,21-22,24H2,1-7H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t31-,32+,33+,37-,38-,39-,41-/m0/s1
InChIKeyAVBGQTOLFBYNBK-FRXXFARTSA-N
XLogP6.89
TPSA193.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.03
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 127052830) is methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCCO[C@@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AVBGQTOLFBYNBK-FRXXFARTSA-N. The full InChI is InChI=1S/C47H58N8O8/c1-25(2)38(52-46(58)61-6)44(56)54-24-33(63-19-18-60-5)22-37(54)42-48-23-36(50-42)28-10-8-27(9-11-28)29-13-16-34-30(20-29)14-17-35-40(34)51-43(49-35)41-31-12-15-32(21-31)55(41)45(57)39(26(3)4)53-47(59)62-7/h8-11,13-14,16-17,20,23,25-26,31-33,37-39,41H,12,15,18-19,21-22,24H2,1-7H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t31-,32+,33+,37-,38-,39-,41-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 863.03 g/mol, XLogP of 6.89, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 127052830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).