methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C61H68F7N11O8 — CID 58403928

IUPACmethyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc5cc4F)N3c3cc(F)c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)cc2[nH]1)C1CCOCC1
InChIInChI=1S/C61H68F7N11O8/c1-84-59(82)73-52(33-13-23-86-24-14-33)57(80)77-17-3-5-50(77)55-69-44-29-38(40(62)31-46(44)71-55)48-11-12-49(79(48)37-27-42(64)54(43(65)28-37)76-21-19-75(20-22-76)36-9-7-35(8-10-36)61(66,67)68)39-30-45-47(32-41(39)63)72-56(70-45)51-6-4-18-78(51)58(81)53(74-60(83)85-2)34-15-25-87-26-16-34/h7-10,27-34,48-53H,3-6,11-26H2,1-2H3,(H,69,71)(H,70,72)(H,73,82)(H,74,83)/t48-,49-,50+,51?,52+,53+/m1/s1
InChIKeyCUDYUZYTCMROJX-VKMONYDUSA-N
MW1216.27 g/mol
LogP10.05
Rot. Bonds13

About methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 58403928) has the molecular formula C61H68F7N11O8 and a molecular weight of 1216.27 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID58403928
Molecular FormulaC61H68F7N11O8
Molecular Weight1216.27 g/mol
Exact Mass1215.51
IUPAC Namemethyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc5cc4F)N3c3cc(F)c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)cc2[nH]1)C1CCOCC1
InChIInChI=1S/C61H68F7N11O8/c1-84-59(82)73-52(33-13-23-86-24-14-33)57(80)77-17-3-5-50(77)55-69-44-29-38(40(62)31-46(44)71-55)48-11-12-49(79(48)37-27-42(64)54(43(65)28-37)76-21-19-75(20-22-76)36-9-7-35(8-10-36)61(66,67)68)39-30-45-47(32-41(39)63)72-56(70-45)51-6-4-18-78(51)58(81)53(74-60(83)85-2)34-15-25-87-26-16-34/h7-10,27-34,48-53H,3-6,11-26H2,1-2H3,(H,69,71)(H,70,72)(H,73,82)(H,74,83)/t48-,49-,50+,51?,52+,53+/m1/s1
InChIKeyCUDYUZYTCMROJX-VKMONYDUSA-N
XLogP10.05
TPSA202.82 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.27
LogP ≤ 510.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 58403928) is methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc5cc4F)N3c3cc(F)c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)cc2[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is CUDYUZYTCMROJX-VKMONYDUSA-N. The full InChI is InChI=1S/C61H68F7N11O8/c1-84-59(82)73-52(33-13-23-86-24-14-33)57(80)77-17-3-5-50(77)55-69-44-29-38(40(62)31-46(44)71-55)48-11-12-49(79(48)37-27-42(64)54(43(65)28-37)76-21-19-75(20-22-76)36-9-7-35(8-10-36)61(66,67)68)39-30-45-47(32-41(39)63)72-56(70-45)51-6-4-18-78(51)58(81)53(74-60(83)85-2)34-15-25-87-26-16-34/h7-10,27-34,48-53H,3-6,11-26H2,1-2H3,(H,69,71)(H,70,72)(H,73,82)(H,74,83)/t48-,49-,50+,51?,52+,53+/m1/s1.
What are the key properties of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 1216.27 g/mol, XLogP of 10.05, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-5-[6-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58403928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).