[(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone

C53H68N6O4 — CID 161138491

About [(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone

[(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone (PubChem CID 161138491) has the molecular formula C53H68N6O4 and a molecular weight of 853.16 g/mol. Its IUPAC name is [(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone.

Molecular Properties

• Compound Name: [(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone
• PubChem CID: 161138491
• Molecular Formula: C53H68N6O4
• Molecular Weight: 853.16 g/mol
• Exact Mass: 852.53
• IUPAC Name: [(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone
• SMILES: CC(C)(C)c1ccc(N2[C@H](c3ccc4c(c3)CC([C@H]3CCCN3C(=O)C3(O)CCCCCC3)=N4)CC[C@H]2c2ccc3nc([C@H]4CCCN4C(=O)C4(O)CCCCCC4)[nH]c3c2)cc1
• InChI: InChI=1S/C53H68N6O4/c1-51(2,3)38-18-20-39(21-19-38)59-44(35-16-22-40-37(32-35)34-43(54-40)46-14-12-30-57(46)49(60)52(62)26-8-4-5-9-27-52)24-25-45(59)36-17-23-41-42(33-36)56-48(55-41)47-15-13-31-58(47)50(61)53(63)28-10-6-7-11-29-53/h16-23,32-33,44-47,62-63H,4-15,24-31,34H2,1-3H3,(H,55,56)/t44-,45-,46+,47+/m0/s1
• InChIKey: UNCREFFKKSQPQB-YODRRRGSSA-N
• XLogP: 10.40
• TPSA: 125.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.16
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone?

The IUPAC name of [(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone (CID 161138491) is [(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone.

What is the SMILES notation for [(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone?

The canonical SMILES for [(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone is CC(C)(C)c1ccc(N2[C@H](c3ccc4c(c3)CC([C@H]3CCCN3C(=O)C3(O)CCCCCC3)=N4)CC[C@H]2c2ccc3nc([C@H]4CCCN4C(=O)C4(O)CCCCCC4)[nH]c3c2)cc1.

What is the InChIKey of [(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone?

The InChIKey is UNCREFFKKSQPQB-YODRRRGSSA-N. The full InChI is InChI=1S/C53H68N6O4/c1-51(2,3)38-18-20-39(21-19-38)59-44(35-16-22-40-37(32-35)34-43(54-40)46-14-12-30-57(46)49(60)52(62)26-8-4-5-9-27-52)24-25-45(59)36-17-23-41-42(33-36)56-48(55-41)47-15-13-31-58(47)50(61)53(63)28-10-6-7-11-29-53/h16-23,32-33,44-47,62-63H,4-15,24-31,34H2,1-3H3,(H,55,56)/t44-,45-,46+,47+/m0/s1.

What are the key properties of [(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone?

[(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone has a molecular weight of 853.16 g/mol, XLogP of 10.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone is sourced from PubChem (CID 161138491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).