methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[6-(1,1-difluoroethyl)-3-pyridinyl]-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

C47H58F2N10O6 — CID 70814787

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[6-(1,1-difluoroethyl)-3-pyridinyl]-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)N3c3ccc(C(C)(F)F)nc3)cc2[nH]1)C(C)C
InChIInChI=1S/C47H58F2N10O6/c1-25(2)39(55-45(62)64-6)43(60)57-20-8-10-36(57)41-51-30-15-12-27(22-32(30)53-41)34-17-18-35(59(34)29-14-19-38(50-24-29)47(5,48)49)28-13-16-31-33(23-28)54-42(52-31)37-11-9-21-58(37)44(61)40(26(3)4)56-46(63)65-7/h12-16,19,22-26,34-37,39-40H,8-11,17-18,20-21H2,1-7H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t34-,35-,36+,37+,39+,40+/m1/s1
InChIKeyISFBIIDJWMHXSH-FTJORJLPSA-N
MW897.04 g/mol
LogP8.12
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[6-(1,1-difluoroethyl)-3-pyridinyl]-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 70814787) has the molecular formula C47H58F2N10O6 and a molecular weight of 897.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[6-(1,1-difluoroethyl)-3-pyridinyl]-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 CID70814787
Molecular FormulaC47H58F2N10O6
Molecular Weight897.04 g/mol
Exact Mass896.45
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[6-(1,1-difluoroethyl)-3-pyridinyl]-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)N3c3ccc(C(C)(F)F)nc3)cc2[nH]1)C(C)C
InChIInChI=1S/C47H58F2N10O6/c1-25(2)39(55-45(62)64-6)43(60)57-20-8-10-36(57)41-51-30-15-12-27(22-32(30)53-41)34-17-18-35(59(34)29-14-19-38(50-24-29)47(5,48)49)28-13-16-31-33(23-28)54-42(52-31)37-11-9-21-58(37)44(61)40(26(3)4)56-46(63)65-7/h12-16,19,22-26,34-37,39-40H,8-11,17-18,20-21H2,1-7H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t34-,35-,36+,37+,39+,40+/m1/s1
InChIKeyISFBIIDJWMHXSH-FTJORJLPSA-N
XLogP8.12
TPSA190.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.04
LogP ≤ 58.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[6-(1,1-difluoroethyl)-3-pyridinyl]-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 70814787) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[6-(1,1-difluoroethyl)-3-pyridinyl]-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)N3c3ccc(C(C)(F)F)nc3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[6-(1,1-difluoroethyl)-3-pyridinyl]-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 ISFBIIDJWMHXSH-FTJORJLPSA-N. The full InChI is InChI=1S/C47H58F2N10O6/c1-25(2)39(55-45(62)64-6)43(60)57-20-8-10-36(57)41-51-30-15-12-27(22-32(30)53-41)34-17-18-35(59(34)29-14-19-38(50-24-29)47(5,48)49)28-13-16-31-33(23-28)54-42(52-31)37-11-9-21-58(37)44(61)40(26(3)4)56-46(63)65-7/h12-16,19,22-26,34-37,39-40H,8-11,17-18,20-21H2,1-7H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t34-,35-,36+,37+,39+,40+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[6-(1,1-difluoroethyl)-3-pyridinyl]-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 897.04 g/mol, XLogP of 8.12, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[6-(1,1-difluoroethyl)-3-pyridinyl]-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 70814787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).