[(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

C34H32N6O2S2 — CID 44814925

IUPAC[(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@H]1c1nc2ccc(CCc3ccc4nc([C@@H]5CCCN5C(=O)c5cccs5)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C34H32N6O2S2/c41-33(29-7-3-17-43-29)39-15-1-5-27(39)31-35-23-13-11-21(19-25(23)37-31)9-10-22-12-14-24-26(20-22)38-32(36-24)28-6-2-16-40(28)34(42)30-8-4-18-44-30/h3-4,7-8,11-14,17-20,27-28H,1-2,5-6,9-10,15-16H2,(H,35,37)(H,36,38)/t27-,28-/m0/s1
InChIKeySCFGRGXKFVKKOZ-NSOVKSMOSA-N
MW620.80 g/mol
LogP7.30
Rot. Bonds7

About [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

[(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 44814925) has the molecular formula C34H32N6O2S2 and a molecular weight of 620.80 g/mol. Its IUPAC name is [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID44814925
Molecular FormulaC34H32N6O2S2
Molecular Weight620.80 g/mol
Exact Mass620.20
IUPAC Name[(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@H]1c1nc2ccc(CCc3ccc4nc([C@@H]5CCCN5C(=O)c5cccs5)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C34H32N6O2S2/c41-33(29-7-3-17-43-29)39-15-1-5-27(39)31-35-23-13-11-21(19-25(23)37-31)9-10-22-12-14-24-26(20-22)38-32(36-24)28-6-2-16-40(28)34(42)30-8-4-18-44-30/h3-4,7-8,11-14,17-20,27-28H,1-2,5-6,9-10,15-16H2,(H,35,37)(H,36,38)/t27-,28-/m0/s1
InChIKeySCFGRGXKFVKKOZ-NSOVKSMOSA-N
XLogP7.30
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 44814925) is [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC[C@H]1c1nc2ccc(CCc3ccc4nc([C@@H]5CCCN5C(=O)c5cccs5)[nH]c4c3)cc2[nH]1.
What is the InChIKey of [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is SCFGRGXKFVKKOZ-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H32N6O2S2/c41-33(29-7-3-17-43-29)39-15-1-5-27(39)31-35-23-13-11-21(19-25(23)37-31)9-10-22-12-14-24-26(20-22)38-32(36-24)28-6-2-16-40(28)34(42)30-8-4-18-44-30/h3-4,7-8,11-14,17-20,27-28H,1-2,5-6,9-10,15-16H2,(H,35,37)(H,36,38)/t27-,28-/m0/s1.
What are the key properties of [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 620.80 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 44814925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).