dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate

C43H43N3O8 — CID 10676418

IUPACdibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate
SMILESN[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1OCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H43N3O8/c44-36(26-31-20-22-35(23-21-31)51-27-32-12-4-1-5-13-32)42(49)46-37-18-10-11-19-39(37)52-30-40(47)45-38(43(50)54-29-34-16-8-3-9-17-34)24-25-41(48)53-28-33-14-6-2-7-15-33/h1-23,36,38H,24-30,44H2,(H,45,47)(H,46,49)/t36-,38-/m0/s1
InChIKeyWMKXJRWZIZUQBR-BAEGBANDSA-N
MW729.83 g/mol
LogP5.90
Rot. Bonds19

About dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate

dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate (PubChem CID 10676418) has the molecular formula C43H43N3O8 and a molecular weight of 729.83 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate
PubChem CID10676418
Molecular FormulaC43H43N3O8
Molecular Weight729.83 g/mol
Exact Mass729.31
IUPAC Namedibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate
SMILESN[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1OCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C43H43N3O8/c44-36(26-31-20-22-35(23-21-31)51-27-32-12-4-1-5-13-32)42(49)46-37-18-10-11-19-39(37)52-30-40(47)45-38(43(50)54-29-34-16-8-3-9-17-34)24-25-41(48)53-28-33-14-6-2-7-15-33/h1-23,36,38H,24-30,44H2,(H,45,47)(H,46,49)/t36-,38-/m0/s1
InChIKeyWMKXJRWZIZUQBR-BAEGBANDSA-N
XLogP5.90
TPSA155.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.83
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate with MolForge

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Related Compounds

dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
CID 166879211
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7950524
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
CID 67676263
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 22691240
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383
(2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid
CID 56659999
(4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 40806608
dipropyl 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]pentanedioate
CID 176836509

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate?
The IUPAC name of dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate (CID 10676418) is dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate?
The canonical SMILES for dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate is N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1OCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate?
The InChIKey is WMKXJRWZIZUQBR-BAEGBANDSA-N. The full InChI is InChI=1S/C43H43N3O8/c44-36(26-31-20-22-35(23-21-31)51-27-32-12-4-1-5-13-32)42(49)46-37-18-10-11-19-39(37)52-30-40(47)45-38(43(50)54-29-34-16-8-3-9-17-34)24-25-41(48)53-28-33-14-6-2-7-15-33/h1-23,36,38H,24-30,44H2,(H,45,47)(H,46,49)/t36-,38-/m0/s1.
What are the key properties of dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate?
dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate has a molecular weight of 729.83 g/mol, XLogP of 5.90, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[[2-[2-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenoxy]acetyl]amino]pentanedioate is sourced from PubChem (CID 10676418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).