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

C54H58N8O8 — CID 122184801

IUPACmethyl N-[(2S)-1-[(2S)-2-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]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)c4ccccc4)cc3)cc2)n1C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C54H58N8O8/c1-33(2)45(57-53(67)69-5)51(65)59-29-13-19-41(59)47-55-31-43(61(47)49(63)39-15-9-7-10-16-39)37-25-21-35(22-26-37)36-23-27-38(28-24-36)44-32-56-48(62(44)50(64)40-17-11-8-12-18-40)42-20-14-30-60(42)52(66)46(34(3)4)58-54(68)70-6/h7-12,15-18,21-28,31-34,41-42,45-46H,13-14,19-20,29-30H2,1-6H3,(H,57,67)(H,58,68)/t41-,42-,45-,46-/m0/s1
InChIKeyVNMONLSMFFUSFV-WVEKZYIFSA-N
MW947.11 g/mol
LogP8.55
Rot. Bonds13

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

methyl N-[(2S)-1-[(2S)-2-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122184801) has the molecular formula C54H58N8O8 and a molecular weight of 947.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID122184801
Molecular FormulaC54H58N8O8
Molecular Weight947.11 g/mol
Exact Mass946.44
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]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)c4ccccc4)cc3)cc2)n1C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C54H58N8O8/c1-33(2)45(57-53(67)69-5)51(65)59-29-13-19-41(59)47-55-31-43(61(47)49(63)39-15-9-7-10-16-39)37-25-21-35(22-26-37)36-23-27-38(28-24-36)44-32-56-48(62(44)50(64)40-17-11-8-12-18-40)42-20-14-30-60(42)52(66)46(34(3)4)58-54(68)70-6/h7-12,15-18,21-28,31-34,41-42,45-46H,13-14,19-20,29-30H2,1-6H3,(H,57,67)(H,58,68)/t41-,42-,45-,46-/m0/s1
InChIKeyVNMONLSMFFUSFV-WVEKZYIFSA-N
XLogP8.55
TPSA187.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.11
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[(2S)-2-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]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-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122184801) is methyl N-[(2S)-1-[(2S)-2-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]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-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]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)c4ccccc4)cc3)cc2)n1C(=O)c1ccccc1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VNMONLSMFFUSFV-WVEKZYIFSA-N. The full InChI is InChI=1S/C54H58N8O8/c1-33(2)45(57-53(67)69-5)51(65)59-29-13-19-41(59)47-55-31-43(61(47)49(63)39-15-9-7-10-16-39)37-25-21-35(22-26-37)36-23-27-38(28-24-36)44-32-56-48(62(44)50(64)40-17-11-8-12-18-40)42-20-14-30-60(42)52(66)46(34(3)4)58-54(68)70-6/h7-12,15-18,21-28,31-34,41-42,45-46H,13-14,19-20,29-30H2,1-6H3,(H,57,67)(H,58,68)/t41-,42-,45-,46-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 947.11 g/mol, XLogP of 8.55, 13 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-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122184801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).