(2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide

C32H38N2O7 — CID 142710777

IUPAC(2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide
SMILESCC/C(=C\c1ccc(OCOC)c(OCOC)c1)C(=O)NC(Cc1ccccc1)[C@H](O)C(=O)NCc1ccccc1
InChIInChI=1S/C32H38N2O7/c1-4-26(17-25-15-16-28(40-21-38-2)29(19-25)41-22-39-3)31(36)34-27(18-23-11-7-5-8-12-23)30(35)32(37)33-20-24-13-9-6-10-14-24/h5-17,19,27,30,35H,4,18,20-22H2,1-3H3,(H,33,37)(H,34,36)/b26-17+/t27?,30-/m0/s1
InChIKeyWFPOKLBCZQXNLW-KVCDZJAISA-N
MW562.66 g/mol
LogP3.85
Rot. Bonds16

About (2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide

(2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide (PubChem CID 142710777) has the molecular formula C32H38N2O7 and a molecular weight of 562.66 g/mol. Its IUPAC name is (2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide.

Molecular Properties

Compound Name(2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide
PubChem CID142710777
Molecular FormulaC32H38N2O7
Molecular Weight562.66 g/mol
Exact Mass562.27
IUPAC Name(2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide
SMILESCC/C(=C\c1ccc(OCOC)c(OCOC)c1)C(=O)NC(Cc1ccccc1)[C@H](O)C(=O)NCc1ccccc1
InChIInChI=1S/C32H38N2O7/c1-4-26(17-25-15-16-28(40-21-38-2)29(19-25)41-22-39-3)31(36)34-27(18-23-11-7-5-8-12-23)30(35)32(37)33-20-24-13-9-6-10-14-24/h5-17,19,27,30,35H,4,18,20-22H2,1-3H3,(H,33,37)(H,34,36)/b26-17+/t27?,30-/m0/s1
InChIKeyWFPOKLBCZQXNLW-KVCDZJAISA-N
XLogP3.85
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide with MolForge

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Related Compounds

[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 70204739
N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-7-(methoxymethoxy)-3-methyl-4-oxochromene-2-carboxamide
CID 170457534
(2E,3S)-4-benzyl-5-hydroxy-2-[[3-methoxy-4-(methoxymethoxy)phenyl]methylidene]-N'-[2-(4-methoxyphenyl)ethyl]-3-propylhexanediamide
CID 142710759
(2R)-N-benzyl-2-(2-ethoxy-4-formylphenoxy)propanamide
CID 9201112
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
(2R,3R)-N-benzyl-2,3-dihydroxy-N'-[(2R)-1-phenylpropan-2-yl]butanediamide
CID 59636946
methyl 2-[[(3S)-2-hydroxy-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]acetate
CID 101052198
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-ethyl-4-oxochromene-2-carboxamide
CID 142682865
tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 118389623
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217
2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid
CID 77271296
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 142682866

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide?
The IUPAC name of (2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide (CID 142710777) is (2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide.
What is the SMILES notation for (2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide?
The canonical SMILES for (2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide is CC/C(=C\c1ccc(OCOC)c(OCOC)c1)C(=O)NC(Cc1ccccc1)[C@H](O)C(=O)NCc1ccccc1.
What is the InChIKey of (2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide?
The InChIKey is WFPOKLBCZQXNLW-KVCDZJAISA-N. The full InChI is InChI=1S/C32H38N2O7/c1-4-26(17-25-15-16-28(40-21-38-2)29(19-25)41-22-39-3)31(36)34-27(18-23-11-7-5-8-12-23)30(35)32(37)33-20-24-13-9-6-10-14-24/h5-17,19,27,30,35H,4,18,20-22H2,1-3H3,(H,33,37)(H,34,36)/b26-17+/t27?,30-/m0/s1.
What are the key properties of (2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide?
(2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide has a molecular weight of 562.66 g/mol, XLogP of 3.85, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(3S)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[3,4-bis(methoxymethoxy)phenyl]methylidene]butanamide is sourced from PubChem (CID 142710777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).