dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate

C33H47NO4 — CID 100977450

IUPACdipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate
SMILESCCC(CC)OC(=O)/C=C/CC[C@H](CC(=O)OC(CC)CC)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C33H47NO4/c1-6-30(7-2)37-32(35)23-17-16-22-29(24-33(36)38-31(8-3)9-4)34(25-27-18-12-10-13-19-27)26(5)28-20-14-11-15-21-28/h10-15,17-21,23,26,29-31H,6-9,16,22,24-25H2,1-5H3/b23-17+/t26-,29-/m1/s1
InChIKeyDWCBQIYTYSKEHX-LXVDOVMFSA-N
MW521.74 g/mol
LogP7.81
Rot. Bonds17

About dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate

dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate (PubChem CID 100977450) has the molecular formula C33H47NO4 and a molecular weight of 521.74 g/mol. Its IUPAC name is dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate.

Molecular Properties

Compound Namedipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate
PubChem CID100977450
Molecular FormulaC33H47NO4
Molecular Weight521.74 g/mol
Exact Mass521.35
IUPAC Namedipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate
SMILESCCC(CC)OC(=O)/C=C/CC[C@H](CC(=O)OC(CC)CC)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C33H47NO4/c1-6-30(7-2)37-32(35)23-17-16-22-29(24-33(36)38-31(8-3)9-4)34(25-27-18-12-10-13-19-27)26(5)28-20-14-11-15-21-28/h10-15,17-21,23,26,29-31H,6-9,16,22,24-25H2,1-5H3/b23-17+/t26-,29-/m1/s1
InChIKeyDWCBQIYTYSKEHX-LXVDOVMFSA-N
XLogP7.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.74
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate with MolForge

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Related Compounds

dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-methylhexanoate
CID 70133570
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate
CID 101252579
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
(3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid
CID 68953635
tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol
CID 159325194
ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate
CID 102370548
methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
CID 59896331
(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]propanal
CID 101191721
(E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid
CID 72949507
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
3-amino-N-benzyl-N-butan-2-yl-2-methyl-3-phenylpropanamide
CID 119688833

Frequently Asked Questions

What is the IUPAC name of dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate?
The IUPAC name of dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate (CID 100977450) is dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate.
What is the SMILES notation for dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate?
The canonical SMILES for dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate is CCC(CC)OC(=O)/C=C/CC[C@H](CC(=O)OC(CC)CC)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate?
The InChIKey is DWCBQIYTYSKEHX-LXVDOVMFSA-N. The full InChI is InChI=1S/C33H47NO4/c1-6-30(7-2)37-32(35)23-17-16-22-29(24-33(36)38-31(8-3)9-4)34(25-27-18-12-10-13-19-27)26(5)28-20-14-11-15-21-28/h10-15,17-21,23,26,29-31H,6-9,16,22,24-25H2,1-5H3/b23-17+/t26-,29-/m1/s1.
What are the key properties of dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate?
dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate has a molecular weight of 521.74 g/mol, XLogP of 7.81, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate is sourced from PubChem (CID 100977450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).