benzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C39H38N6O6 — CID 72723459

IUPACbenzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C39H38N6O6/c46-36(33-13-7-21-44(33)38(48)50-24-26-9-3-1-4-10-26)40-29-17-15-28(16-18-29)35-42-31-20-19-30(23-32(31)43-35)41-37(47)34-14-8-22-45(34)39(49)51-25-27-11-5-2-6-12-27/h1-6,9-12,15-20,23,33-34H,7-8,13-14,21-22,24-25H2,(H,40,46)(H,41,47)(H,42,43)/t33-,34-/m0/s1
InChIKeySTEMSEZFEXUDSU-HEVIKAOCSA-N
MW686.77 g/mol
LogP6.71
Rot. Bonds9

About benzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 72723459) has the molecular formula C39H38N6O6 and a molecular weight of 686.77 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID72723459
Molecular FormulaC39H38N6O6
Molecular Weight686.77 g/mol
Exact Mass686.29
IUPAC Namebenzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C39H38N6O6/c46-36(33-13-7-21-44(33)38(48)50-24-26-9-3-1-4-10-26)40-29-17-15-28(16-18-29)35-42-31-20-19-30(23-32(31)43-35)41-37(47)34-14-8-22-45(34)39(49)51-25-27-11-5-2-6-12-27/h1-6,9-12,15-20,23,33-34H,7-8,13-14,21-22,24-25H2,(H,40,46)(H,41,47)(H,42,43)/t33-,34-/m0/s1
InChIKeySTEMSEZFEXUDSU-HEVIKAOCSA-N
XLogP6.71
TPSA145.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 72723459) is benzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is STEMSEZFEXUDSU-HEVIKAOCSA-N. The full InChI is InChI=1S/C39H38N6O6/c46-36(33-13-7-21-44(33)38(48)50-24-26-9-3-1-4-10-26)40-29-17-15-28(16-18-29)35-42-31-20-19-30(23-32(31)43-35)41-37(47)34-14-8-22-45(34)39(49)51-25-27-11-5-2-6-12-27/h1-6,9-12,15-20,23,33-34H,7-8,13-14,21-22,24-25H2,(H,40,46)(H,41,47)(H,42,43)/t33-,34-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 686.77 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 72723459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).