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

C55H67N11O7 — CID 87379023

IUPAC[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)N3c3cccc(-c4ccc(N5CCOCC5)nc4)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C55H67N11O7/c1-32(2)48(61-54(69)72-6)52(67)64-22-8-12-45(64)50-57-39-17-14-35(29-41(39)59-50)43-19-20-44(66(43)38-11-7-10-34(28-38)37-16-21-47(56-31-37)63-24-26-73-27-25-63)36-15-18-40-42(30-36)60-51(58-40)46-13-9-23-65(46)53(68)49(33(3)4)62(5)55(70)71/h7,10-11,14-18,21,28-33,43-46,48-49H,8-9,12-13,19-20,22-27H2,1-6H3,(H,57,59)(H,58,60)(H,61,69)(H,70,71)/t43-,44-,45+,46+,48+,49+/m1/s1
InChIKeyULKNGAWYWOMHPE-FSNLARNVSA-N
MW994.21 g/mol
LogP8.76
Rot. Bonds13

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

[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 87379023) has the molecular formula C55H67N11O7 and a molecular weight of 994.21 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID87379023
Molecular FormulaC55H67N11O7
Molecular Weight994.21 g/mol
Exact Mass993.52
IUPAC Name[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)N3c3cccc(-c4ccc(N5CCOCC5)nc4)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C55H67N11O7/c1-32(2)48(61-54(69)72-6)52(67)64-22-8-12-45(64)50-57-39-17-14-35(29-41(39)59-50)43-19-20-44(66(43)38-11-7-10-34(28-38)37-16-21-47(56-31-37)63-24-26-73-27-25-63)36-15-18-40-42(30-36)60-51(58-40)46-13-9-23-65(46)53(68)49(33(3)4)62(5)55(70)71/h7,10-11,14-18,21,28-33,43-46,48-49H,8-9,12-13,19-20,22-27H2,1-6H3,(H,57,59)(H,58,60)(H,61,69)(H,70,71)/t43-,44-,45+,46+,48+,49+/m1/s1
InChIKeyULKNGAWYWOMHPE-FSNLARNVSA-N
XLogP8.76
TPSA205.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.21
LogP ≤ 58.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 87379023) is [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)N3c3cccc(-c4ccc(N5CCOCC5)nc4)c3)cc2[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is ULKNGAWYWOMHPE-FSNLARNVSA-N. The full InChI is InChI=1S/C55H67N11O7/c1-32(2)48(61-54(69)72-6)52(67)64-22-8-12-45(64)50-57-39-17-14-35(29-41(39)59-50)43-19-20-44(66(43)38-11-7-10-34(28-38)37-16-21-47(56-31-37)63-24-26-73-27-25-63)36-15-18-40-42(30-36)60-51(58-40)46-13-9-23-65(46)53(68)49(33(3)4)62(5)55(70)71/h7,10-11,14-18,21,28-33,43-46,48-49H,8-9,12-13,19-20,22-27H2,1-6H3,(H,57,59)(H,58,60)(H,61,69)(H,70,71)/t43-,44-,45+,46+,48+,49+/m1/s1.
What are the key properties of [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 994.21 g/mol, XLogP of 8.76, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87379023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).