benzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate

C31H41N3O6 — CID 67865847

IUPACbenzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate
SMILESCCCCC(=O)NCC(=O)N1CC(OCc2ccccc2)C[C@H]1C(=O)NCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C31H41N3O6/c1-2-3-16-28(35)33-20-29(36)34-21-26(39-22-24-12-6-4-7-13-24)19-27(34)31(38)32-18-11-10-17-30(37)40-23-25-14-8-5-9-15-25/h4-9,12-15,26-27H,2-3,10-11,16-23H2,1H3,(H,32,38)(H,33,35)/t26?,27-/m0/s1
InChIKeyPTDMMSNQOFJGMV-GEVKEYJPSA-N
MW551.68 g/mol
LogP3.51
Rot. Bonds16

About benzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate

benzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate (PubChem CID 67865847) has the molecular formula C31H41N3O6 and a molecular weight of 551.68 g/mol. Its IUPAC name is benzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate
PubChem CID67865847
Molecular FormulaC31H41N3O6
Molecular Weight551.68 g/mol
Exact Mass551.30
IUPAC Namebenzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate
SMILESCCCCC(=O)NCC(=O)N1CC(OCc2ccccc2)C[C@H]1C(=O)NCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C31H41N3O6/c1-2-3-16-28(35)33-20-29(36)34-21-26(39-22-24-12-6-4-7-13-24)19-27(34)31(38)32-18-11-10-17-30(37)40-23-25-14-8-5-9-15-25/h4-9,12-15,26-27H,2-3,10-11,16-23H2,1H3,(H,32,38)(H,33,35)/t26?,27-/m0/s1
InChIKeyPTDMMSNQOFJGMV-GEVKEYJPSA-N
XLogP3.51
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate?
The IUPAC name of benzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate (CID 67865847) is benzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate.
What is the SMILES notation for benzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate?
The canonical SMILES for benzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate is CCCCC(=O)NCC(=O)N1CC(OCc2ccccc2)C[C@H]1C(=O)NCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate?
The InChIKey is PTDMMSNQOFJGMV-GEVKEYJPSA-N. The full InChI is InChI=1S/C31H41N3O6/c1-2-3-16-28(35)33-20-29(36)34-21-26(39-22-24-12-6-4-7-13-24)19-27(34)31(38)32-18-11-10-17-30(37)40-23-25-14-8-5-9-15-25/h4-9,12-15,26-27H,2-3,10-11,16-23H2,1H3,(H,32,38)(H,33,35)/t26?,27-/m0/s1.
What are the key properties of benzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate?
benzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate has a molecular weight of 551.68 g/mol, XLogP of 3.51, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[(2S)-1-[2-(pentanoylamino)acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 67865847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).