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-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C63H76F2N10O6 — CID 58226689

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-(4-phenylpiperidin-1-yl)phenyl]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(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1)C1CCCCC1
InChIInChI=1S/C63H76F2N10O6/c1-80-62(78)70-55(40-16-8-4-9-17-40)60(76)73-30-12-20-53(73)58-66-47-24-22-42(34-49(47)68-58)51-26-27-52(75(51)44-36-45(64)57(46(65)37-44)72-32-28-39(29-33-72)38-14-6-3-7-15-38)43-23-25-48-50(35-43)69-59(67-48)54-21-13-31-74(54)61(77)56(71-63(79)81-2)41-18-10-5-11-19-41/h3,6-7,14-15,22-25,34-37,39-41,51-56H,4-5,8-13,16-21,26-33H2,1-2H3,(H,66,68)(H,67,69)(H,70,78)(H,71,79)/t51-,52-,53+,54+,55+,56+/m1/s1
InChIKeyNZIPTHUAHJMVPD-FFKZNBAWSA-N
MW1107.36 g/mol
LogP12.12
Rot. Bonds13

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-(4-phenylpiperidin-1-yl)phenyl]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-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58226689) has the molecular formula C63H76F2N10O6 and a molecular weight of 1107.36 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-(4-phenylpiperidin-1-yl)phenyl]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-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID58226689
Molecular FormulaC63H76F2N10O6
Molecular Weight1107.36 g/mol
Exact Mass1106.59
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-(4-phenylpiperidin-1-yl)phenyl]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(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1)C1CCCCC1
InChIInChI=1S/C63H76F2N10O6/c1-80-62(78)70-55(40-16-8-4-9-17-40)60(76)73-30-12-20-53(73)58-66-47-24-22-42(34-49(47)68-58)51-26-27-52(75(51)44-36-45(64)57(46(65)37-44)72-32-28-39(29-33-72)38-14-6-3-7-15-38)43-23-25-48-50(35-43)69-59(67-48)54-21-13-31-74(54)61(77)56(71-63(79)81-2)41-18-10-5-11-19-41/h3,6-7,14-15,22-25,34-37,39-41,51-56H,4-5,8-13,16-21,26-33H2,1-2H3,(H,66,68)(H,67,69)(H,70,78)(H,71,79)/t51-,52-,53+,54+,55+,56+/m1/s1
InChIKeyNZIPTHUAHJMVPD-FFKZNBAWSA-N
XLogP12.12
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.36
LogP ≤ 512.12
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-(4-phenylpiperidin-1-yl)phenyl]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-(4-phenylpiperidin-1-yl)phenyl]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-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 58226689) 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-(4-phenylpiperidin-1-yl)phenyl]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-(4-phenylpiperidin-1-yl)phenyl]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-(4-phenylpiperidin-1-yl)phenyl]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(N4CCC(c5ccccc5)CC4)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-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is NZIPTHUAHJMVPD-FFKZNBAWSA-N. The full InChI is InChI=1S/C63H76F2N10O6/c1-80-62(78)70-55(40-16-8-4-9-17-40)60(76)73-30-12-20-53(73)58-66-47-24-22-42(34-49(47)68-58)51-26-27-52(75(51)44-36-45(64)57(46(65)37-44)72-32-28-39(29-33-72)38-14-6-3-7-15-38)43-23-25-48-50(35-43)69-59(67-48)54-21-13-31-74(54)61(77)56(71-63(79)81-2)41-18-10-5-11-19-41/h3,6-7,14-15,22-25,34-37,39-41,51-56H,4-5,8-13,16-21,26-33H2,1-2H3,(H,66,68)(H,67,69)(H,70,78)(H,71,79)/t51-,52-,53+,54+,55+,56+/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-(4-phenylpiperidin-1-yl)phenyl]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-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1107.36 g/mol, XLogP of 12.12, 13 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-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58226689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).