methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C58H66N8O8 — CID 122184805

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4C(=O)CCc4ccccc4)cc3)cc2)n1C(=O)CCc1ccccc1)C(C)C
InChIInChI=1S/C58H66N8O8/c1-37(2)51(61-57(71)73-5)55(69)63-33-13-19-45(63)53-59-35-47(65(53)49(67)31-21-39-15-9-7-10-16-39)43-27-23-41(24-28-43)42-25-29-44(30-26-42)48-36-60-54(66(48)50(68)32-22-40-17-11-8-12-18-40)46-20-14-34-64(46)56(70)52(38(3)4)62-58(72)74-6/h7-12,15-18,23-30,35-38,45-46,51-52H,13-14,19-22,31-34H2,1-6H3,(H,61,71)(H,62,72)/t45-,46-,51-,52-/m0/s1
InChIKeyHANRRJHHALISPB-PSNKNNOOSA-N
MW1003.21 g/mol
LogP9.71
Rot. Bonds17

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122184805) has the molecular formula C58H66N8O8 and a molecular weight of 1003.21 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID122184805
Molecular FormulaC58H66N8O8
Molecular Weight1003.21 g/mol
Exact Mass1002.50
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4C(=O)CCc4ccccc4)cc3)cc2)n1C(=O)CCc1ccccc1)C(C)C
InChIInChI=1S/C58H66N8O8/c1-37(2)51(61-57(71)73-5)55(69)63-33-13-19-45(63)53-59-35-47(65(53)49(67)31-21-39-15-9-7-10-16-39)43-27-23-41(24-28-43)42-25-29-44(30-26-42)48-36-60-54(66(48)50(68)32-22-40-17-11-8-12-18-40)46-20-14-34-64(46)56(70)52(38(3)4)62-58(72)74-6/h7-12,15-18,23-30,35-38,45-46,51-52H,13-14,19-22,31-34H2,1-6H3,(H,61,71)(H,62,72)/t45-,46-,51-,52-/m0/s1
InChIKeyHANRRJHHALISPB-PSNKNNOOSA-N
XLogP9.71
TPSA187.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.21
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]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)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122184805) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4C(=O)CCc4ccccc4)cc3)cc2)n1C(=O)CCc1ccccc1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HANRRJHHALISPB-PSNKNNOOSA-N. The full InChI is InChI=1S/C58H66N8O8/c1-37(2)51(61-57(71)73-5)55(69)63-33-13-19-45(63)53-59-35-47(65(53)49(67)31-21-39-15-9-7-10-16-39)43-27-23-41(24-28-43)42-25-29-44(30-26-42)48-36-60-54(66(48)50(68)32-22-40-17-11-8-12-18-40)46-20-14-34-64(46)56(70)52(38(3)4)62-58(72)74-6/h7-12,15-18,23-30,35-38,45-46,51-52H,13-14,19-22,31-34H2,1-6H3,(H,61,71)(H,62,72)/t45-,46-,51-,52-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1003.21 g/mol, XLogP of 9.71, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(3-phenylpropanoyl)imidazol-4-yl]phenyl]phenyl]-1-(3-phenylpropanoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122184805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).