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

C40H39N7O7 — CID 58533051

IUPACbenzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(-c2n[nH]c(=O)n2-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C40H39N7O7/c48-36(33-13-7-23-45(33)39(51)53-25-27-9-3-1-4-10-27)41-30-17-15-29(16-18-30)35-43-44-38(50)47(35)32-21-19-31(20-22-32)42-37(49)34-14-8-24-46(34)40(52)54-26-28-11-5-2-6-12-28/h1-6,9-12,15-22,33-34H,7-8,13-14,23-26H2,(H,41,48)(H,42,49)(H,44,50)/t33-,34-/m0/s1
InChIKeyUINCMAUAZCLRHU-HEVIKAOCSA-N
MW729.79 g/mol
LogP5.71
Rot. Bonds10

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

benzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58533051) has the molecular formula C40H39N7O7 and a molecular weight of 729.79 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID58533051
Molecular FormulaC40H39N7O7
Molecular Weight729.79 g/mol
Exact Mass729.29
IUPAC Namebenzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(-c2n[nH]c(=O)n2-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C40H39N7O7/c48-36(33-13-7-23-45(33)39(51)53-25-27-9-3-1-4-10-27)41-30-17-15-29(16-18-30)35-43-44-38(50)47(35)32-21-19-31(20-22-32)42-37(49)34-14-8-24-46(34)40(52)54-26-28-11-5-2-6-12-28/h1-6,9-12,15-22,33-34H,7-8,13-14,23-26H2,(H,41,48)(H,42,49)(H,44,50)/t33-,34-/m0/s1
InChIKeyUINCMAUAZCLRHU-HEVIKAOCSA-N
XLogP5.71
TPSA167.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.79
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58533215
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
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CID 10109941
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CID 91182280
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CID 76582841
benzyl 2-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
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CID 76582831
benzyl 2-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 68524620
benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582415
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 58533051) is benzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(-c2n[nH]c(=O)n2-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is UINCMAUAZCLRHU-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H39N7O7/c48-36(33-13-7-23-45(33)39(51)53-25-27-9-3-1-4-10-27)41-30-17-15-29(16-18-30)35-43-44-38(50)47(35)32-21-19-31(20-22-32)42-37(49)34-14-8-24-46(34)40(52)54-26-28-11-5-2-6-12-28/h1-6,9-12,15-22,33-34H,7-8,13-14,23-26H2,(H,41,48)(H,42,49)(H,44,50)/t33-,34-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 729.79 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-[5-oxo-4-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58533051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).