methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C57H72F2N10O6 — CID 58226581

IUPACmethyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]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)C6CCCCC6)[nH]c5c4)N3c3cc(F)c(N4CCCCC4)c(F)c3)cc2[nH]1)C1CCCCC1
InChIInChI=1S/C57H72F2N10O6/c1-74-56(72)64-49(34-14-6-3-7-15-34)54(70)67-28-12-18-47(67)52-60-41-22-20-36(30-43(41)62-52)45-24-25-46(69(45)38-32-39(58)51(40(59)33-38)66-26-10-5-11-27-66)37-21-23-42-44(31-37)63-53(61-42)48-19-13-29-68(48)55(71)50(65-57(73)75-2)35-16-8-4-9-17-35/h20-23,30-35,45-50H,3-19,24-29H2,1-2H3,(H,60,62)(H,61,63)(H,64,72)(H,65,73)/t45-,46-,47+,48+,49+,50+/m1/s1
InChIKeyVMQJBUCJPAFTFV-JIJYKOJWSA-N
MW1031.26 g/mol
LogP10.73
Rot. Bonds12

About methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58226581) has the molecular formula C57H72F2N10O6 and a molecular weight of 1031.26 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID58226581
Molecular FormulaC57H72F2N10O6
Molecular Weight1031.26 g/mol
Exact Mass1030.56
IUPAC Namemethyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]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)C6CCCCC6)[nH]c5c4)N3c3cc(F)c(N4CCCCC4)c(F)c3)cc2[nH]1)C1CCCCC1
InChIInChI=1S/C57H72F2N10O6/c1-74-56(72)64-49(34-14-6-3-7-15-34)54(70)67-28-12-18-47(67)52-60-41-22-20-36(30-43(41)62-52)45-24-25-46(69(45)38-32-39(58)51(40(59)33-38)66-26-10-5-11-27-66)37-21-23-42-44(31-37)63-53(61-42)48-19-13-29-68(48)55(71)50(65-57(73)75-2)35-16-8-4-9-17-35/h20-23,30-35,45-50H,3-19,24-29H2,1-2H3,(H,60,62)(H,61,63)(H,64,72)(H,65,73)/t45-,46-,47+,48+,49+,50+/m1/s1
InChIKeyVMQJBUCJPAFTFV-JIJYKOJWSA-N
XLogP10.73
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.26
LogP ≤ 510.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-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-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 58226581) is methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]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)C6CCCCC6)[nH]c5c4)N3c3cc(F)c(N4CCCCC4)c(F)c3)cc2[nH]1)C1CCCCC1.
What is the InChIKey of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is VMQJBUCJPAFTFV-JIJYKOJWSA-N. The full InChI is InChI=1S/C57H72F2N10O6/c1-74-56(72)64-49(34-14-6-3-7-15-34)54(70)67-28-12-18-47(67)52-60-41-22-20-36(30-43(41)62-52)45-24-25-46(69(45)38-32-39(58)51(40(59)33-38)66-26-10-5-11-27-66)37-21-23-42-44(31-37)63-53(61-42)48-19-13-29-68(48)55(71)50(65-57(73)75-2)35-16-8-4-9-17-35/h20-23,30-35,45-50H,3-19,24-29H2,1-2H3,(H,60,62)(H,61,63)(H,64,72)(H,65,73)/t45-,46-,47+,48+,49+,50+/m1/s1.
What are the key properties of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1031.26 g/mol, XLogP of 10.73, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58226581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).