methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

C69H72F2N10O6 — CID 58226805

About methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (PubChem CID 58226805) has the molecular formula C69H72F2N10O6 and a molecular weight of 1175.39 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
• PubChem CID: 58226805
• Molecular Formula: C69H72F2N10O6
• Molecular Weight: 1175.39 g/mol
• Exact Mass: 1174.56
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
• SMILES: 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)C6Cc7ccccc7C6)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1)C1Cc2ccccc2C1
• InChI: InChI=1S/C69H72F2N10O6/c1-86-68(84)76-61(48-32-42-14-6-7-15-43(42)33-48)66(82)79-28-10-18-59(79)64-72-53-22-20-46(36-55(53)74-64)57-24-25-58(81(57)50-38-51(70)63(52(71)39-50)78-30-26-41(27-31-78)40-12-4-3-5-13-40)47-21-23-54-56(37-47)75-65(73-54)60-19-11-29-80(60)67(83)62(77-69(85)87-2)49-34-44-16-8-9-17-45(44)35-49/h3-9,12-17,20-23,36-39,41,48-49,57-62H,10-11,18-19,24-35H2,1-2H3,(H,72,74)(H,73,75)(H,76,84)(H,77,85)/t57-,58-,59+,60+,61+,62+/m1/s1
• InChIKey: DECGHBZIYADILC-GKDUDMRZSA-N
• XLogP: 11.79
• TPSA: 181.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.39
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (CID 58226805) is methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-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-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-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)C6Cc7ccccc7C6)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1)C1Cc2ccccc2C1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The InChIKey is DECGHBZIYADILC-GKDUDMRZSA-N. The full InChI is InChI=1S/C69H72F2N10O6/c1-86-68(84)76-61(48-32-42-14-6-7-15-43(42)33-48)66(82)79-28-10-18-59(79)64-72-53-22-20-46(36-55(53)74-64)57-24-25-58(81(57)50-38-51(70)63(52(71)39-50)78-30-26-41(27-31-78)40-12-4-3-5-13-40)47-21-23-54-56(37-47)75-65(73-54)60-19-11-29-80(60)67(83)62(77-69(85)87-2)49-34-44-16-8-9-17-45(44)35-49/h3-9,12-17,20-23,36-39,41,48-49,57-62H,10-11,18-19,24-35H2,1-2H3,(H,72,74)(H,73,75)(H,76,84)(H,77,85)/t57-,58-,59+,60+,61+,62+/m1/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate has a molecular weight of 1175.39 g/mol, XLogP of 11.79, 13 rotatable bonds, 4 hydrogen bond donors, and 10 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-phenylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58226805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).