benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate

C47H53N5O9 — CID 22840068

IUPACbenzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate
SMILESC[C@H](NC(=O)CNC(=O)[C@@H]1C(OCc2ccccc2)CCN1C(=O)[C@@H]1CCCN1C(=O)CCc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C47H53N5O9/c1-33(45(56)49-29-43(55)61-32-37-16-9-4-10-17-37)50-41(53)28-48-46(57)44-40(60-31-36-14-7-3-8-15-36)25-27-52(44)47(58)39-18-11-26-51(39)42(54)24-21-34-19-22-38(23-20-34)59-30-35-12-5-2-6-13-35/h2-10,12-17,19-20,22-23,33,39-40,44H,11,18,21,24-32H2,1H3,(H,48,57)(H,49,56)(H,50,53)/t33-,39-,40?,44-/m0/s1
InChIKeyQFTURBWLZWJSPT-DCAGFRRISA-N
MW831.97 g/mol
LogP3.86
Rot. Bonds19

About benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate

benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate (PubChem CID 22840068) has the molecular formula C47H53N5O9 and a molecular weight of 831.97 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate
PubChem CID22840068
Molecular FormulaC47H53N5O9
Molecular Weight831.97 g/mol
Exact Mass831.38
IUPAC Namebenzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate
SMILESC[C@H](NC(=O)CNC(=O)[C@@H]1C(OCc2ccccc2)CCN1C(=O)[C@@H]1CCCN1C(=O)CCc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C47H53N5O9/c1-33(45(56)49-29-43(55)61-32-37-16-9-4-10-17-37)50-41(53)28-48-46(57)44-40(60-31-36-14-7-3-8-15-36)25-27-52(44)47(58)39-18-11-26-51(39)42(54)24-21-34-19-22-38(23-20-34)59-30-35-12-5-2-6-13-35/h2-10,12-17,19-20,22-23,33,39-40,44H,11,18,21,24-32H2,1H3,(H,48,57)(H,49,56)(H,50,53)/t33-,39-,40?,44-/m0/s1
InChIKeyQFTURBWLZWJSPT-DCAGFRRISA-N
XLogP3.86
TPSA172.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500831.97
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate (CID 22840068) is benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate is C[C@H](NC(=O)CNC(=O)[C@@H]1C(OCc2ccccc2)CCN1C(=O)[C@@H]1CCCN1C(=O)CCc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate?
The InChIKey is QFTURBWLZWJSPT-DCAGFRRISA-N. The full InChI is InChI=1S/C47H53N5O9/c1-33(45(56)49-29-43(55)61-32-37-16-9-4-10-17-37)50-41(53)28-48-46(57)44-40(60-31-36-14-7-3-8-15-36)25-27-52(44)47(58)39-18-11-26-51(39)42(54)24-21-34-19-22-38(23-20-34)59-30-35-12-5-2-6-13-35/h2-10,12-17,19-20,22-23,33,39-40,44H,11,18,21,24-32H2,1H3,(H,48,57)(H,49,56)(H,50,53)/t33-,39-,40?,44-/m0/s1.
What are the key properties of benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate?
benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate has a molecular weight of 831.97 g/mol, XLogP of 3.86, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-2-[[2-[[(2S)-3-phenylmethoxy-1-[(2S)-1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 22840068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).