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

C61H72F4N10O6 — CID 126658148

IUPACmethyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@@H](C1CCCC1)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(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1
InChIInChI=1S/C61H72F4N10O6/c1-80-60(78)70-53(36-14-6-7-15-36)58(76)73-24-10-18-51(73)56-66-45-30-39(41(62)32-47(45)68-56)49-20-21-50(75(49)38-28-43(64)55(44(65)29-38)72-26-22-35(23-27-72)34-12-4-3-5-13-34)40-31-46-48(33-42(40)63)69-57(67-46)52-19-11-25-74(52)59(77)54(71-61(79)81-2)37-16-8-9-17-37/h3-5,12-13,28-33,35-37,49-54,58,76H,6-11,14-27H2,1-2H3,(H,66,68)(H,67,69)(H,70,78)(H,71,79)/t49-,50-,51+,52+,53+,54+,58?/m1/s1
InChIKeyBNRLAAOVDDUUQX-TUJJZZRYSA-N
MW1117.30 g/mol
LogP11.41
Rot. Bonds14

About methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-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-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 126658148) has the molecular formula C61H72F4N10O6 and a molecular weight of 1117.30 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-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-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID126658148
Molecular FormulaC61H72F4N10O6
Molecular Weight1117.30 g/mol
Exact Mass1116.56
IUPAC Namemethyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@@H](C1CCCC1)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(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1
InChIInChI=1S/C61H72F4N10O6/c1-80-60(78)70-53(36-14-6-7-15-36)58(76)73-24-10-18-51(73)56-66-45-30-39(41(62)32-47(45)68-56)49-20-21-50(75(49)38-28-43(64)55(44(65)29-38)72-26-22-35(23-27-72)34-12-4-3-5-13-34)40-31-46-48(33-42(40)63)69-57(67-46)52-19-11-25-74(52)59(77)54(71-61(79)81-2)37-16-8-9-17-37/h3-5,12-13,28-33,35-37,49-54,58,76H,6-11,14-27H2,1-2H3,(H,66,68)(H,67,69)(H,70,78)(H,71,79)/t49-,50-,51+,52+,53+,54+,58?/m1/s1
InChIKeyBNRLAAOVDDUUQX-TUJJZZRYSA-N
XLogP11.41
TPSA184.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.30
LogP ≤ 511.41
H-Bond Donors ≤ 55
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-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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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-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-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-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 126658148) is methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-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-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-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-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@@H](C1CCCC1)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(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1.
What is the InChIKey of methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclopentyl-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is BNRLAAOVDDUUQX-TUJJZZRYSA-N. The full InChI is InChI=1S/C61H72F4N10O6/c1-80-60(78)70-53(36-14-6-7-15-36)58(76)73-24-10-18-51(73)56-66-45-30-39(41(62)32-47(45)68-56)49-20-21-50(75(49)38-28-43(64)55(44(65)29-38)72-26-22-35(23-27-72)34-12-4-3-5-13-34)40-31-46-48(33-42(40)63)69-57(67-46)52-19-11-25-74(52)59(77)54(71-61(79)81-2)37-16-8-9-17-37/h3-5,12-13,28-33,35-37,49-54,58,76H,6-11,14-27H2,1-2H3,(H,66,68)(H,67,69)(H,70,78)(H,71,79)/t49-,50-,51+,52+,53+,54+,58?/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-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-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-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1117.30 g/mol, XLogP of 11.41, 14 rotatable bonds, 5 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-1-hydroxy-2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 126658148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).