N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide

C38H35N5O4 — CID 69273788

IUPACN-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide
SMILESNN=Cc1ccc(C(=O)N(Cc2cccc(Oc3ccccc3)c2)C(Cc2ccc(-c3ccccc3)cc2)C(=O)NCC(N)=O)cc1
InChIInChI=1S/C38H35N5O4/c39-36(44)25-41-37(45)35(23-27-14-18-31(19-15-27)30-9-3-1-4-10-30)43(38(46)32-20-16-28(17-21-32)24-42-40)26-29-8-7-13-34(22-29)47-33-11-5-2-6-12-33/h1-22,24,35H,23,25-26,40H2,(H2,39,44)(H,41,45)
InChIKeyISBZDPJJJWEUBY-UHFFFAOYSA-N
MW625.73 g/mol
LogP5.29
Rot. Bonds13

About N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide

N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide (PubChem CID 69273788) has the molecular formula C38H35N5O4 and a molecular weight of 625.73 g/mol. Its IUPAC name is N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide
PubChem CID69273788
Molecular FormulaC38H35N5O4
Molecular Weight625.73 g/mol
Exact Mass625.27
IUPAC NameN-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide
SMILESNN=Cc1ccc(C(=O)N(Cc2cccc(Oc3ccccc3)c2)C(Cc2ccc(-c3ccccc3)cc2)C(=O)NCC(N)=O)cc1
InChIInChI=1S/C38H35N5O4/c39-36(44)25-41-37(45)35(23-27-14-18-31(19-15-27)30-9-3-1-4-10-30)43(38(46)32-20-16-28(17-21-32)24-42-40)26-29-8-7-13-34(22-29)47-33-11-5-2-6-12-33/h1-22,24,35H,23,25-26,40H2,(H2,39,44)(H,41,45)
InChIKeyISBZDPJJJWEUBY-UHFFFAOYSA-N
XLogP5.29
TPSA140.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoic acid
CID 67858747
ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate
CID 70074078
carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
CID 71598431
4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1-phenylethyl)benzamide
CID 42657158
2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225408
2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133201157
2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201163
2-[(3-methoxyphenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propylpropanamide
CID 133200886
2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132646576
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
(4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid
CID 69016770
(2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100712142

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide?
The IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide (CID 69273788) is N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide.
What is the SMILES notation for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide?
The canonical SMILES for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide is NN=Cc1ccc(C(=O)N(Cc2cccc(Oc3ccccc3)c2)C(Cc2ccc(-c3ccccc3)cc2)C(=O)NCC(N)=O)cc1.
What is the InChIKey of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide?
The InChIKey is ISBZDPJJJWEUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O4/c39-36(44)25-41-37(45)35(23-27-14-18-31(19-15-27)30-9-3-1-4-10-30)43(38(46)32-20-16-28(17-21-32)24-42-40)26-29-8-7-13-34(22-29)47-33-11-5-2-6-12-33/h1-22,24,35H,23,25-26,40H2,(H2,39,44)(H,41,45).
What are the key properties of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide?
N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide has a molecular weight of 625.73 g/mol, XLogP of 5.29, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-methanehydrazonoyl-N-[(3-phenoxyphenyl)methyl]benzamide is sourced from PubChem (CID 69273788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).