diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate

C40H40N2O10 — CID 15383000

IUPACdiphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate
SMILESO=C(N[C@@H](CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1)C(=O)OCC(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C40H40N2O10/c43-35(31-19-9-3-10-20-31)27-49-37(45)33(41-39(47)51-25-29-15-5-1-6-16-29)23-13-14-24-34(42-40(48)52-26-30-17-7-2-8-18-30)38(46)50-28-36(44)32-21-11-4-12-22-32/h1-12,15-22,33-34H,13-14,23-28H2,(H,41,47)(H,42,48)/t33-,34-/m0/s1
InChIKeyTZHQMOZUVTWXKO-HEVIKAOCSA-N
MW708.76 g/mol
LogP5.99
Rot. Bonds19

About diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate

diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate (PubChem CID 15383000) has the molecular formula C40H40N2O10 and a molecular weight of 708.76 g/mol. Its IUPAC name is diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate.

Molecular Properties

Compound Namediphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate
PubChem CID15383000
Molecular FormulaC40H40N2O10
Molecular Weight708.76 g/mol
Exact Mass708.27
IUPAC Namediphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate
SMILESO=C(N[C@@H](CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1)C(=O)OCC(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C40H40N2O10/c43-35(31-19-9-3-10-20-31)27-49-37(45)33(41-39(47)51-25-29-15-5-1-6-16-29)23-13-14-24-34(42-40(48)52-26-30-17-7-2-8-18-30)38(46)50-28-36(44)32-21-11-4-12-22-32/h1-12,15-22,33-34H,13-14,23-28H2,(H,41,47)(H,42,48)/t33-,34-/m0/s1
InChIKeyTZHQMOZUVTWXKO-HEVIKAOCSA-N
XLogP5.99
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.76
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 7658599
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 126007466
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 70089794
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583

Frequently Asked Questions

What is the IUPAC name of diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate?
The IUPAC name of diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate (CID 15383000) is diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate.
What is the SMILES notation for diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate?
The canonical SMILES for diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate is O=C(N[C@@H](CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1)C(=O)OCC(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate?
The InChIKey is TZHQMOZUVTWXKO-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H40N2O10/c43-35(31-19-9-3-10-20-31)27-49-37(45)33(41-39(47)51-25-29-15-5-1-6-16-29)23-13-14-24-34(42-40(48)52-26-30-17-7-2-8-18-30)38(46)50-28-36(44)32-21-11-4-12-22-32/h1-12,15-22,33-34H,13-14,23-28H2,(H,41,47)(H,42,48)/t33-,34-/m0/s1.
What are the key properties of diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate?
diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate has a molecular weight of 708.76 g/mol, XLogP of 5.99, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate is sourced from PubChem (CID 15383000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).