methyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C59H72F2N10O7 — CID 137410792

IUPACmethyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1Cc1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc(OC)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C59H72F2N10O7/c1-33(2)52(66-58(74)77-6)56(72)69-24-8-10-39(69)32-51-62-44-18-14-37(28-46(44)63-51)48-20-21-49(71(48)40-30-42(60)54(43(61)31-40)68-26-22-36(23-27-68)35-12-16-41(76-5)17-13-35)38-15-19-45-47(29-38)65-55(64-45)50-11-9-25-70(50)57(73)53(34(3)4)67-59(75)78-7/h12-19,28-31,33-34,36,39,48-50,52-53H,8-11,20-27,32H2,1-7H3,(H,62,63)(H,64,65)(H,66,74)(H,67,75)/t39?,48-,49-,50+,52+,53+/m1/s1
InChIKeyZLBKIPBMTYOJST-VYYSYINBSA-N
MW1071.28 g/mol
LogP10.15
Rot. Bonds15

About methyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 137410792) has the molecular formula C59H72F2N10O7 and a molecular weight of 1071.28 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID137410792
Molecular FormulaC59H72F2N10O7
Molecular Weight1071.28 g/mol
Exact Mass1070.56
IUPAC Namemethyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1Cc1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc(OC)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C59H72F2N10O7/c1-33(2)52(66-58(74)77-6)56(72)69-24-8-10-39(69)32-51-62-44-18-14-37(28-46(44)63-51)48-20-21-49(71(48)40-30-42(60)54(43(61)31-40)68-26-22-36(23-27-68)35-12-16-41(76-5)17-13-35)38-15-19-45-47(29-38)65-55(64-45)50-11-9-25-70(50)57(73)53(34(3)4)67-59(75)78-7/h12-19,28-31,33-34,36,39,48-50,52-53H,8-11,20-27,32H2,1-7H3,(H,62,63)(H,64,65)(H,66,74)(H,67,75)/t39?,48-,49-,50+,52+,53+/m1/s1
InChIKeyZLBKIPBMTYOJST-VYYSYINBSA-N
XLogP10.15
TPSA190.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.28
LogP ≤ 510.15
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-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]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-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 137410792) is methyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1Cc1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc(OC)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZLBKIPBMTYOJST-VYYSYINBSA-N. The full InChI is InChI=1S/C59H72F2N10O7/c1-33(2)52(66-58(74)77-6)56(72)69-24-8-10-39(69)32-51-62-44-18-14-37(28-46(44)63-51)48-20-21-49(71(48)40-30-42(60)54(43(61)31-40)68-26-22-36(23-27-68)35-12-16-41(76-5)17-13-35)38-15-19-45-47(29-38)65-55(64-45)50-11-9-25-70(50)57(73)53(34(3)4)67-59(75)78-7/h12-19,28-31,33-34,36,39,48-50,52-53H,8-11,20-27,32H2,1-7H3,(H,62,63)(H,64,65)(H,66,74)(H,67,75)/t39?,48-,49-,50+,52+,53+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1071.28 g/mol, XLogP of 10.15, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-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]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 137410792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).