tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C41H45IN6O4S — CID 163852665

About tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 163852665) has the molecular formula C41H45IN6O4S and a molecular weight of 844.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 163852665
• Molecular Formula: C41H45IN6O4S
• Molecular Weight: 844.82 g/mol
• Exact Mass: 844.23
• IUPAC Name: tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CCCN(SCc1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)OC(C)(C)C)[nH]c6c5)ccc4c3)cc2[nH]1)C(=O)OC(C)(C)I
• InChI: InChI=1S/C41H45IN6O4S/c1-7-18-48(39(50)52-41(5,6)42)53-24-36-43-31-16-14-29(22-33(31)44-36)27-12-10-26-21-28(13-11-25(26)20-27)30-15-17-32-34(23-30)46-37(45-32)35-9-8-19-47(35)38(49)51-40(2,3)4/h10-17,20-23,35H,7-9,18-19,24H2,1-6H3,(H,43,44)(H,45,46)/t35-/m0/s1
• InChIKey: OVRPCSUMKRXSJO-DHUJRADRSA-N
• XLogP: 11.17
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.82
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 163852665) is tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CCCN(SCc1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)OC(C)(C)C)[nH]c6c5)ccc4c3)cc2[nH]1)C(=O)OC(C)(C)I.

What is the InChIKey of tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is OVRPCSUMKRXSJO-DHUJRADRSA-N. The full InChI is InChI=1S/C41H45IN6O4S/c1-7-18-48(39(50)52-41(5,6)42)53-24-36-43-31-16-14-29(22-33(31)44-36)27-12-10-26-21-28(13-11-25(26)20-27)30-15-17-32-34(23-30)46-37(45-32)35-9-8-19-47(35)38(49)51-40(2,3)4/h10-17,20-23,35H,7-9,18-19,24H2,1-6H3,(H,43,44)(H,45,46)/t35-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 844.82 g/mol, XLogP of 11.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[6-[2-[[2-iodopropan-2-yloxycarbonyl(propyl)amino]sulfanylmethyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163852665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).