methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H63F2N11O6 — CID 59616769

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]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)n3-c3ccc(N4CCC(F)(F)CC4)nc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C54H63F2N11O6/c1-32(2)46(62-52(70)72-5)50(68)65-25-7-9-43(65)48-58-30-39(60-48)34-11-15-36(16-12-34)41-20-21-42(67(41)38-19-22-45(57-29-38)64-27-23-54(55,56)24-28-64)37-17-13-35(14-18-37)40-31-59-49(61-40)44-10-8-26-66(44)51(69)47(33(3)4)63-53(71)73-6/h11-22,29-33,43-44,46-47H,7-10,23-28H2,1-6H3,(H,58,60)(H,59,61)(H,62,70)(H,63,71)/t43-,44-,46-,47-/m0/s1
InChIKeyNOMQOOCLSKLUOK-GDUCZCPTSA-N
MW1000.16 g/mol
LogP9.31
Rot. Bonds14

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616769) has the molecular formula C54H63F2N11O6 and a molecular weight of 1000.16 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]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-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59616769
Molecular FormulaC54H63F2N11O6
Molecular Weight1000.16 g/mol
Exact Mass999.49
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]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)n3-c3ccc(N4CCC(F)(F)CC4)nc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C54H63F2N11O6/c1-32(2)46(62-52(70)72-5)50(68)65-25-7-9-43(65)48-58-30-39(60-48)34-11-15-36(16-12-34)41-20-21-42(67(41)38-19-22-45(57-29-38)64-27-23-54(55,56)24-28-64)37-17-13-35(14-18-37)40-31-59-49(61-40)44-10-8-26-66(44)51(69)47(33(3)4)63-53(71)73-6/h11-22,29-33,43-44,46-47H,7-10,23-28H2,1-6H3,(H,58,60)(H,59,61)(H,62,70)(H,63,71)/t43-,44-,46-,47-/m0/s1
InChIKeyNOMQOOCLSKLUOK-GDUCZCPTSA-N
XLogP9.31
TPSA195.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.16
LogP ≤ 59.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]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-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]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-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59616769) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]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-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]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-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]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)n3-c3ccc(N4CCC(F)(F)CC4)nc3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NOMQOOCLSKLUOK-GDUCZCPTSA-N. The full InChI is InChI=1S/C54H63F2N11O6/c1-32(2)46(62-52(70)72-5)50(68)65-25-7-9-43(65)48-58-30-39(60-48)34-11-15-36(16-12-34)41-20-21-42(67(41)38-19-22-45(57-29-38)64-27-23-54(55,56)24-28-64)37-17-13-35(14-18-37)40-31-59-49(61-40)44-10-8-26-66(44)51(69)47(33(3)4)63-53(71)73-6/h11-22,29-33,43-44,46-47H,7-10,23-28H2,1-6H3,(H,58,60)(H,59,61)(H,62,70)(H,63,71)/t43-,44-,46-,47-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1000.16 g/mol, XLogP of 9.31, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).