N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide

C38H37F2N5O4 — CID 154647483

IUPACN-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide
SMILESN/C(=C\N(N)C(CC(=O)NO)Cc1ccc2ccccc2c1)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C38H37F2N5O4/c39-33-17-14-30(21-34(33)40)38(47)43-36(20-25-11-15-32(16-12-25)49-24-26-6-2-1-3-7-26)35(41)23-45(42)31(22-37(46)44-48)19-27-10-13-28-8-4-5-9-29(28)18-27/h1-18,21,23,31,36,48H,19-20,22,24,41-42H2,(H,43,47)(H,44,46)/b35-23-
InChIKeyUKXFUNQBKYWFNL-NHYZDEDTSA-N
MW665.74 g/mol
LogP5.52
Rot. Bonds14

About N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide

N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide (PubChem CID 154647483) has the molecular formula C38H37F2N5O4 and a molecular weight of 665.74 g/mol. Its IUPAC name is N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide
PubChem CID154647483
Molecular FormulaC38H37F2N5O4
Molecular Weight665.74 g/mol
Exact Mass665.28
IUPAC NameN-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide
SMILESN/C(=C\N(N)C(CC(=O)NO)Cc1ccc2ccccc2c1)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C38H37F2N5O4/c39-33-17-14-30(21-34(33)40)38(47)43-36(20-25-11-15-32(16-12-25)49-24-26-6-2-1-3-7-26)35(41)23-45(42)31(22-37(46)44-48)19-27-10-13-28-8-4-5-9-29(28)18-27/h1-18,21,23,31,36,48H,19-20,22,24,41-42H2,(H,43,47)(H,44,46)/b35-23-
InChIKeyUKXFUNQBKYWFNL-NHYZDEDTSA-N
XLogP5.52
TPSA142.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.74
LogP ≤ 55.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide with MolForge

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Related Compounds

N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-2-methylbut-3-en-2-yl]-3,4-difluorobenzamide
CID 154647411
N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]prop-2-enyl]-4-hydroxybenzamide
CID 154647429
methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 66912801
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677460
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
N-[1-amino-3-[4-(1,1-difluoroprop-2-enyl)phenyl]-1-oxopropan-2-yl]-6-phenylmethoxynaphthalene-2-carboxamide
CID 142841286
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
N-[(Z)-2-amino-3-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]prop-2-enyl]-4,4-difluorocyclohexane-1-carboxamide
CID 154647531
(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid
CID 66913028

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide (CID 154647483) is N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide is N/C(=C\N(N)C(CC(=O)NO)Cc1ccc2ccccc2c1)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide?
The InChIKey is UKXFUNQBKYWFNL-NHYZDEDTSA-N. The full InChI is InChI=1S/C38H37F2N5O4/c39-33-17-14-30(21-34(33)40)38(47)43-36(20-25-11-15-32(16-12-25)49-24-26-6-2-1-3-7-26)35(41)23-45(42)31(22-37(46)44-48)19-27-10-13-28-8-4-5-9-29(28)18-27/h1-18,21,23,31,36,48H,19-20,22,24,41-42H2,(H,43,47)(H,44,46)/b35-23-.
What are the key properties of N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide?
N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide has a molecular weight of 665.74 g/mol, XLogP of 5.52, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-amino-4-[amino-[4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]amino]-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 154647483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).