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

C61H68F7N11O6 — CID 58032017

IUPACmethyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCCC6)nc5cc4F)N3c3cc(F)c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)cc2[nH]1)C1CCCC1
InChIInChI=1S/C61H68F7N11O6/c1-84-59(82)73-52(33-9-3-4-10-33)57(80)77-21-7-13-50(77)55-69-44-29-38(40(62)31-46(44)71-55)48-19-20-49(79(48)37-27-42(64)54(43(65)28-37)76-25-23-75(24-26-76)36-17-15-35(16-18-36)61(66,67)68)39-30-45-47(32-41(39)63)72-56(70-45)51-14-8-22-78(51)58(81)53(74-60(83)85-2)34-11-5-6-12-34/h15-18,27-34,48-53H,3-14,19-26H2,1-2H3,(H,69,71)(H,70,72)(H,73,82)(H,74,83)/t48-,49-,50+,51+,52+,53+/m1/s1
InChIKeyMYNKFVXDSMDCBI-MXLSKQPXSA-N
MW1184.27 g/mol
LogP11.58
Rot. Bonds13

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

methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58032017) has the molecular formula C61H68F7N11O6 and a molecular weight of 1184.27 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID58032017
Molecular FormulaC61H68F7N11O6
Molecular Weight1184.27 g/mol
Exact Mass1183.52
IUPAC Namemethyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCCC6)nc5cc4F)N3c3cc(F)c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)cc2[nH]1)C1CCCC1
InChIInChI=1S/C61H68F7N11O6/c1-84-59(82)73-52(33-9-3-4-10-33)57(80)77-21-7-13-50(77)55-69-44-29-38(40(62)31-46(44)71-55)48-19-20-49(79(48)37-27-42(64)54(43(65)28-37)76-25-23-75(24-26-76)36-17-15-35(16-18-36)61(66,67)68)39-30-45-47(32-41(39)63)72-56(70-45)51-14-8-22-78(51)58(81)53(74-60(83)85-2)34-11-5-6-12-34/h15-18,27-34,48-53H,3-14,19-26H2,1-2H3,(H,69,71)(H,70,72)(H,73,82)(H,74,83)/t48-,49-,50+,51+,52+,53+/m1/s1
InChIKeyMYNKFVXDSMDCBI-MXLSKQPXSA-N
XLogP11.58
TPSA184.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.27
LogP ≤ 511.58
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-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 58032017) is methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCCC6)nc5cc4F)N3c3cc(F)c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)cc2[nH]1)C1CCCC1.
What is the InChIKey of methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is MYNKFVXDSMDCBI-MXLSKQPXSA-N. The full InChI is InChI=1S/C61H68F7N11O6/c1-84-59(82)73-52(33-9-3-4-10-33)57(80)77-21-7-13-50(77)55-69-44-29-38(40(62)31-46(44)71-55)48-19-20-49(79(48)37-27-42(64)54(43(65)28-37)76-25-23-75(24-26-76)36-17-15-35(16-18-36)61(66,67)68)39-30-45-47(32-41(39)63)72-56(70-45)51-14-8-22-78(51)58(81)53(74-60(83)85-2)34-11-5-6-12-34/h15-18,27-34,48-53H,3-14,19-26H2,1-2H3,(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)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1184.27 g/mol, XLogP of 11.58, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58032017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).