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

C45H53N9O6 — CID 66561790

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-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(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)nc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C45H53N9O6/c1-26(2)38(51-44(57)59-5)42(55)53-21-7-9-36(53)40-47-24-34(49-40)30-13-11-28(12-14-30)32-19-20-33(46-23-32)29-15-17-31(18-16-29)35-25-48-41(50-35)37-10-8-22-54(37)43(56)39(27(3)4)52-45(58)60-6/h11-20,23-27,36-39H,7-10,21-22H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t36-,37-,38-,39-/m0/s1
InChIKeyXWODVHXMGHEJDY-GTKRZRNESA-N
MW815.98 g/mol
LogP7.28
Rot. Bonds12

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66561790) has the molecular formula C45H53N9O6 and a molecular weight of 815.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID66561790
Molecular FormulaC45H53N9O6
Molecular Weight815.98 g/mol
Exact Mass815.41
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-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(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)nc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C45H53N9O6/c1-26(2)38(51-44(57)59-5)42(55)53-21-7-9-36(53)40-47-24-34(49-40)30-13-11-28(12-14-30)32-19-20-33(46-23-32)29-15-17-31(18-16-29)35-25-48-41(50-35)37-10-8-22-54(37)43(56)39(27(3)4)52-45(58)60-6/h11-20,23-27,36-39H,7-10,21-22H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t36-,37-,38-,39-/m0/s1
InChIKeyXWODVHXMGHEJDY-GTKRZRNESA-N
XLogP7.28
TPSA187.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.98
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-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-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-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-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66561790) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-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-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-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-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-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(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)nc3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XWODVHXMGHEJDY-GTKRZRNESA-N. The full InChI is InChI=1S/C45H53N9O6/c1-26(2)38(51-44(57)59-5)42(55)53-21-7-9-36(53)40-47-24-34(49-40)30-13-11-28(12-14-30)32-19-20-33(46-23-32)29-15-17-31(18-16-29)35-25-48-41(50-35)37-10-8-22-54(37)43(56)39(27(3)4)52-45(58)60-6/h11-20,23-27,36-39H,7-10,21-22H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t36-,37-,38-,39-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 815.98 g/mol, XLogP of 7.28, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66561790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).