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

C56H67F2N11O6 — CID 58031943

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)N3c3cc(F)c(N4CCC(c5ccccn5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C56H67F2N11O6/c1-31(2)48(64-55(72)74-5)53(70)67-23-9-12-46(67)51-60-40-16-14-34(27-42(40)62-51)44-18-19-45(69(44)36-29-37(57)50(38(58)30-36)66-25-20-33(21-26-66)39-11-7-8-22-59-39)35-15-17-41-43(28-35)63-52(61-41)47-13-10-24-68(47)54(71)49(32(3)4)65-56(73)75-6/h7-8,11,14-17,22,27-33,44-49H,9-10,12-13,18-21,23-26H2,1-6H3,(H,60,62)(H,61,63)(H,64,72)(H,65,73)/t44-,45-,46+,47+,48+,49+/m1/s1
InChIKeyAACFDJLXYSZUJI-IACAGKEYSA-N
MW1028.22 g/mol
LogP9.67
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58031943) has the molecular formula C56H67F2N11O6 and a molecular weight of 1028.22 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58031943
Molecular FormulaC56H67F2N11O6
Molecular Weight1028.22 g/mol
Exact Mass1027.52
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)N3c3cc(F)c(N4CCC(c5ccccn5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C56H67F2N11O6/c1-31(2)48(64-55(72)74-5)53(70)67-23-9-12-46(67)51-60-40-16-14-34(27-42(40)62-51)44-18-19-45(69(44)36-29-37(57)50(38(58)30-36)66-25-20-33(21-26-66)39-11-7-8-22-59-39)35-15-17-41-43(28-35)63-52(61-41)47-13-10-24-68(47)54(71)49(32(3)4)65-56(73)75-6/h7-8,11,14-17,22,27-33,44-49H,9-10,12-13,18-21,23-26H2,1-6H3,(H,60,62)(H,61,63)(H,64,72)(H,65,73)/t44-,45-,46+,47+,48+,49+/m1/s1
InChIKeyAACFDJLXYSZUJI-IACAGKEYSA-N
XLogP9.67
TPSA194.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.22
LogP ≤ 59.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58031943) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)N3c3cc(F)c(N4CCC(c5ccccn5)CC4)c(F)c3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AACFDJLXYSZUJI-IACAGKEYSA-N. The full InChI is InChI=1S/C56H67F2N11O6/c1-31(2)48(64-55(72)74-5)53(70)67-23-9-12-46(67)51-60-40-16-14-34(27-42(40)62-51)44-18-19-45(69(44)36-29-37(57)50(38(58)30-36)66-25-20-33(21-26-66)39-11-7-8-22-59-39)35-15-17-41-43(28-35)63-52(61-41)47-13-10-24-68(47)54(71)49(32(3)4)65-56(73)75-6/h7-8,11,14-17,22,27-33,44-49H,9-10,12-13,18-21,23-26H2,1-6H3,(H,60,62)(H,61,63)(H,64,72)(H,65,73)/t44-,45-,46+,47+,48+,49+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]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)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1028.22 g/mol, XLogP of 9.67, 13 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-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58031943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).