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

C55H67N11O7 — CID 59616863

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(-c4ccc(N5CCOCC5)nc4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C55H67N11O7/c1-32(2)48(61-54(69)71-5)52(67)64-23-7-9-45(64)50-57-39-18-13-35(29-41(39)59-50)43-20-21-44(66(43)38-16-11-34(12-17-38)37-15-22-47(56-31-37)63-25-27-73-28-26-63)36-14-19-40-42(30-36)60-51(58-40)46-10-8-24-65(46)53(68)49(33(3)4)62-55(70)72-6/h11-19,22,29-33,43-46,48-49H,7-10,20-21,23-28H2,1-6H3,(H,57,59)(H,58,60)(H,61,69)(H,62,70)/t43-,44-,45+,46+,48+,49+/m1/s1
InChIKeyFSHPLOLIOIIPOQ-FSNLARNVSA-N
MW994.21 g/mol
LogP8.51
Rot. Bonds13

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

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616863) has the molecular formula C55H67N11O7 and a molecular weight of 994.21 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59616863
Molecular FormulaC55H67N11O7
Molecular Weight994.21 g/mol
Exact Mass993.52
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(-c4ccc(N5CCOCC5)nc4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C55H67N11O7/c1-32(2)48(61-54(69)71-5)52(67)64-23-7-9-45(64)50-57-39-18-13-35(29-41(39)59-50)43-20-21-44(66(43)38-16-11-34(12-17-38)37-15-22-47(56-31-37)63-25-27-73-28-26-63)36-14-19-40-42(30-36)60-51(58-40)46-10-8-24-65(46)53(68)49(33(3)4)62-55(70)72-6/h11-19,22,29-33,43-46,48-49H,7-10,20-21,23-28H2,1-6H3,(H,57,59)(H,58,60)(H,61,69)(H,62,70)/t43-,44-,45+,46+,48+,49+/m1/s1
InChIKeyFSHPLOLIOIIPOQ-FSNLARNVSA-N
XLogP8.51
TPSA203.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.21
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-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-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59616863) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(-c4ccc(N5CCOCC5)nc4)cc3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FSHPLOLIOIIPOQ-FSNLARNVSA-N. The full InChI is InChI=1S/C55H67N11O7/c1-32(2)48(61-54(69)71-5)52(67)64-23-7-9-45(64)50-57-39-18-13-35(29-41(39)59-50)43-20-21-44(66(43)38-16-11-34(12-17-38)37-15-22-47(56-31-37)63-25-27-73-28-26-63)36-14-19-40-42(30-36)60-51(58-40)46-10-8-24-65(46)53(68)49(33(3)4)62-55(70)72-6/h11-19,22,29-33,43-46,48-49H,7-10,20-21,23-28H2,1-6H3,(H,57,59)(H,58,60)(H,61,69)(H,62,70)/t43-,44-,45+,46+,48+,49+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 994.21 g/mol, XLogP of 8.51, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).