benzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C42H44N8O4 — CID 50913985

IUPACbenzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1nc2ccc(N3CCN(c4ccc5nc([C@@H]6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)CC3)cc2[nH]1
InChIInChI=1S/C42H44N8O4/c51-41(53-27-29-9-3-1-4-10-29)49-19-7-13-37(49)39-43-33-17-15-31(25-35(33)45-39)47-21-23-48(24-22-47)32-16-18-34-36(26-32)46-40(44-34)38-14-8-20-50(38)42(52)54-28-30-11-5-2-6-12-30/h1-6,9-12,15-18,25-26,37-38H,7-8,13-14,19-24,27-28H2,(H,43,45)(H,44,46)/t37-,38-/m0/s1
InChIKeyZTFZHNYVTCNLRY-UWXQCODUSA-N
MW724.87 g/mol
LogP7.71
Rot. Bonds8

About benzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 50913985) has the molecular formula C42H44N8O4 and a molecular weight of 724.87 g/mol. Its IUPAC name is benzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID50913985
Molecular FormulaC42H44N8O4
Molecular Weight724.87 g/mol
Exact Mass724.35
IUPAC Namebenzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1nc2ccc(N3CCN(c4ccc5nc([C@@H]6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)CC3)cc2[nH]1
InChIInChI=1S/C42H44N8O4/c51-41(53-27-29-9-3-1-4-10-29)49-19-7-13-37(49)39-43-33-17-15-31(25-35(33)45-39)47-21-23-48(24-22-47)32-16-18-34-36(26-32)46-40(44-34)38-14-8-20-50(38)42(52)54-28-30-11-5-2-6-12-30/h1-6,9-12,15-18,25-26,37-38H,7-8,13-14,19-24,27-28H2,(H,43,45)(H,44,46)/t37-,38-/m0/s1
InChIKeyZTFZHNYVTCNLRY-UWXQCODUSA-N
XLogP7.71
TPSA122.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 50913985) is benzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1c1nc2ccc(N3CCN(c4ccc5nc([C@@H]6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)CC3)cc2[nH]1.
What is the InChIKey of benzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZTFZHNYVTCNLRY-UWXQCODUSA-N. The full InChI is InChI=1S/C42H44N8O4/c51-41(53-27-29-9-3-1-4-10-29)49-19-7-13-37(49)39-43-33-17-15-31(25-35(33)45-39)47-21-23-48(24-22-47)32-16-18-34-36(26-32)46-40(44-34)38-14-8-20-50(38)42(52)54-28-30-11-5-2-6-12-30/h1-6,9-12,15-18,25-26,37-38H,7-8,13-14,19-24,27-28H2,(H,43,45)(H,44,46)/t37-,38-/m0/s1.
What are the key properties of benzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 724.87 g/mol, XLogP of 7.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[6-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 50913985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).