methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H71N7O8 — CID 59616706

IUPACmethyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4C5CCC(C5)N4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChIInChI=1S/C54H71N7O8/c1-30(2)44(57-52(66)68-8)50(64)60-40-22-14-34(28-40)46(60)48(62)55-37-18-10-32(11-19-37)42-26-27-43(59(42)39-24-16-36(17-25-39)54(5,6)7)33-12-20-38(21-13-33)56-49(63)47-35-15-23-41(29-35)61(47)51(65)45(31(3)4)58-53(67)69-9/h10-13,16-21,24-25,30-31,34-35,40-47H,14-15,22-23,26-29H2,1-9H3,(H,55,62)(H,56,63)(H,57,66)(H,58,67)/t34?,35?,40?,41?,42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyKPAPTGFIGWSEDP-NGUNRQMZSA-N
MW946.20 g/mol
LogP8.46
Rot. Bonds13

About methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616706) has the molecular formula C54H71N7O8 and a molecular weight of 946.20 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59616706
Molecular FormulaC54H71N7O8
Molecular Weight946.20 g/mol
Exact Mass945.54
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4C5CCC(C5)N4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChIInChI=1S/C54H71N7O8/c1-30(2)44(57-52(66)68-8)50(64)60-40-22-14-34(28-40)46(60)48(62)55-37-18-10-32(11-19-37)42-26-27-43(59(42)39-24-16-36(17-25-39)54(5,6)7)33-12-20-38(21-13-33)56-49(63)47-35-15-23-41(29-35)61(47)51(65)45(31(3)4)58-53(67)69-9/h10-13,16-21,24-25,30-31,34-35,40-47H,14-15,22-23,26-29H2,1-9H3,(H,55,62)(H,56,63)(H,57,66)(H,58,67)/t34?,35?,40?,41?,42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyKPAPTGFIGWSEDP-NGUNRQMZSA-N
XLogP8.46
TPSA178.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.20
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

bis(methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);nonahydrate
CID 90479606
methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59616735
(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 90137543
methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59617050
methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 68574067
methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59617121
methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89007191
methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[4-(triethyl-λ4-sulfanyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129182169
[4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide
CID 163990393
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[[(1R,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118438699
methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 88993685
methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59617008

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59616706) is methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4C5CCC(C5)N4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KPAPTGFIGWSEDP-NGUNRQMZSA-N. The full InChI is InChI=1S/C54H71N7O8/c1-30(2)44(57-52(66)68-8)50(64)60-40-22-14-34(28-40)46(60)48(62)55-37-18-10-32(11-19-37)42-26-27-43(59(42)39-24-16-36(17-25-39)54(5,6)7)33-12-20-38(21-13-33)56-49(63)47-35-15-23-41(29-35)61(47)51(65)45(31(3)4)58-53(67)69-9/h10-13,16-21,24-25,30-31,34-35,40-47H,14-15,22-23,26-29H2,1-9H3,(H,55,62)(H,56,63)(H,57,66)(H,58,67)/t34?,35?,40?,41?,42-,43-,44-,45-,46-,47-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 946.20 g/mol, XLogP of 8.46, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).