benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C41H40N6O6 — CID 58533215

IUPACbenzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(-c2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)[nH]n2)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C41H40N6O6/c48-38(36-13-7-23-46(36)40(50)52-26-28-9-3-1-4-10-28)42-32-19-15-30(16-20-32)34-25-35(45-44-34)31-17-21-33(22-18-31)43-39(49)37-14-8-24-47(37)41(51)53-27-29-11-5-2-6-12-29/h1-6,9-12,15-22,25,36-37H,7-8,13-14,23-24,26-27H2,(H,42,48)(H,43,49)(H,44,45)/t36-,37-/m0/s1
InChIKeyJWIYMIIRWQTVAG-BCRBLDSWSA-N
MW712.81 g/mol
LogP7.22
Rot. Bonds10

About benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58533215) has the molecular formula C41H40N6O6 and a molecular weight of 712.81 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID58533215
Molecular FormulaC41H40N6O6
Molecular Weight712.81 g/mol
Exact Mass712.30
IUPAC Namebenzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(-c2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)[nH]n2)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C41H40N6O6/c48-38(36-13-7-23-46(36)40(50)52-26-28-9-3-1-4-10-28)42-32-19-15-30(16-20-32)34-25-35(45-44-34)31-17-21-33(22-18-31)43-39(49)37-14-8-24-47(37)41(51)53-27-29-11-5-2-6-12-29/h1-6,9-12,15-22,25,36-37H,7-8,13-14,23-24,26-27H2,(H,42,48)(H,43,49)(H,44,45)/t36-,37-/m0/s1
InChIKeyJWIYMIIRWQTVAG-BCRBLDSWSA-N
XLogP7.22
TPSA145.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 58533215) is benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(-c2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)[nH]n2)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is JWIYMIIRWQTVAG-BCRBLDSWSA-N. The full InChI is InChI=1S/C41H40N6O6/c48-38(36-13-7-23-46(36)40(50)52-26-28-9-3-1-4-10-28)42-32-19-15-30(16-20-32)34-25-35(45-44-34)31-17-21-33(22-18-31)43-39(49)37-14-8-24-47(37)41(51)53-27-29-11-5-2-6-12-29/h1-6,9-12,15-22,25,36-37H,7-8,13-14,23-24,26-27H2,(H,42,48)(H,43,49)(H,44,45)/t36-,37-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 712.81 g/mol, XLogP of 7.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58533215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).