[(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

C49H54N8O8 — CID 71290273

IUPAC[(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1C2C[C@]2(C)C[C@H]1c1nc2ccc(C#Cc3ccc4c(ccc5[nH]c([C@@H]6C[C@@]7(C)CC7N6C(=O)[C@@H](NC(=O)O)C6CCOCC6)nc54)c3)cc2[nH]1)C1CCOCC1
InChIInChI=1S/C49H54N8O8/c1-48-22-35(56(37(48)24-48)45(59)40(55-47(62)63-3)29-14-18-65-19-15-29)42-50-32-10-7-27(21-34(32)52-42)5-4-26-6-9-31-30(20-26)8-11-33-41(31)53-43(51-33)36-23-49(2)25-38(49)57(36)44(58)39(54-46(60)61)28-12-16-64-17-13-28/h6-11,20-21,28-29,35-40,54H,12-19,22-25H2,1-3H3,(H,50,52)(H,51,53)(H,55,62)(H,60,61)/t35-,36-,37?,38?,39-,40-,48-,49-/m0/s1
InChIKeyOGIGGMVKZCZLDF-NPADNMKTSA-N
MW883.02 g/mol
LogP6.31
Rot. Bonds8

About [(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

[(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (PubChem CID 71290273) has the molecular formula C49H54N8O8 and a molecular weight of 883.02 g/mol. Its IUPAC name is [(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
PubChem CID71290273
Molecular FormulaC49H54N8O8
Molecular Weight883.02 g/mol
Exact Mass882.41
IUPAC Name[(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1C2C[C@]2(C)C[C@H]1c1nc2ccc(C#Cc3ccc4c(ccc5[nH]c([C@@H]6C[C@@]7(C)CC7N6C(=O)[C@@H](NC(=O)O)C6CCOCC6)nc54)c3)cc2[nH]1)C1CCOCC1
InChIInChI=1S/C49H54N8O8/c1-48-22-35(56(37(48)24-48)45(59)40(55-47(62)63-3)29-14-18-65-19-15-29)42-50-32-10-7-27(21-34(32)52-42)5-4-26-6-9-31-30(20-26)8-11-33-41(31)53-43(51-33)36-23-49(2)25-38(49)57(36)44(58)39(54-46(60)61)28-12-16-64-17-13-28/h6-11,20-21,28-29,35-40,54H,12-19,22-25H2,1-3H3,(H,50,52)(H,51,53)(H,55,62)(H,60,61)/t35-,36-,37?,38?,39-,40-,48-,49-/m0/s1
InChIKeyOGIGGMVKZCZLDF-NPADNMKTSA-N
XLogP6.31
TPSA204.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.02
LogP ≤ 56.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid with MolForge

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Related Compounds

methyl N-[2-[(2S,5S)-2-[7-[2-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 123603705
[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67345654
(1R,3S)-3-[7-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 71205740
[(2S)-1-[(1R,3S,5R)-3-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 71205615
methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate
CID 163426042
methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-3-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 70877698
[(2S)-1-[(2S,4S)-2-[6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67346405
[(2S)-1-[(2S)-2-[4-fluoro-6-[2-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67346838
methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 123269681
[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67530403
[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
CID 118556777
[(2S)-1-[(2S)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67345298

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?
The IUPAC name of [(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (CID 71290273) is [(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is COC(=O)N[C@H](C(=O)N1C2C[C@]2(C)C[C@H]1c1nc2ccc(C#Cc3ccc4c(ccc5[nH]c([C@@H]6C[C@@]7(C)CC7N6C(=O)[C@@H](NC(=O)O)C6CCOCC6)nc54)c3)cc2[nH]1)C1CCOCC1.
What is the InChIKey of [(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?
The InChIKey is OGIGGMVKZCZLDF-NPADNMKTSA-N. The full InChI is InChI=1S/C49H54N8O8/c1-48-22-35(56(37(48)24-48)45(59)40(55-47(62)63-3)29-14-18-65-19-15-29)42-50-32-10-7-27(21-34(32)52-42)5-4-26-6-9-31-30(20-26)8-11-33-41(31)53-43(51-33)36-23-49(2)25-38(49)57(36)44(58)39(54-46(60)61)28-12-16-64-17-13-28/h6-11,20-21,28-29,35-40,54H,12-19,22-25H2,1-3H3,(H,50,52)(H,51,53)(H,55,62)(H,60,61)/t35-,36-,37?,38?,39-,40-,48-,49-/m0/s1.
What are the key properties of [(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?
[(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid has a molecular weight of 883.02 g/mol, XLogP of 6.31, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(3S,5R)-3-[7-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 71290273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).