2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid

C29H37ClN4O5 — CID 172942224

IUPAC2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid
SMILESCCC[C@@H](CC(=O)N1C/C(=N/N(C)C)CCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C29H37ClN4O5/c1-5-6-18(19-8-11-24(29(37)38)25(31)15-19)16-27(35)34-17-23(32-33(2)3)10-7-20(28(34)36)13-21-14-22(30)9-12-26(21)39-4/h8-9,11-12,14-15,18,20H,5-7,10,13,16-17,31H2,1-4H3,(H,37,38)/b32-23+/t18-,20?/m0/s1
InChIKeyRMTIIQPKNPZRSY-NOJQPECUSA-N
MW557.09 g/mol
LogP4.83
Rot. Bonds10

About 2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid

2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid (PubChem CID 172942224) has the molecular formula C29H37ClN4O5 and a molecular weight of 557.09 g/mol. Its IUPAC name is 2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid
PubChem CID172942224
Molecular FormulaC29H37ClN4O5
Molecular Weight557.09 g/mol
Exact Mass556.25
IUPAC Name2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid
SMILESCCC[C@@H](CC(=O)N1C/C(=N/N(C)C)CCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C29H37ClN4O5/c1-5-6-18(19-8-11-24(29(37)38)25(31)15-19)16-27(35)34-17-23(32-33(2)3)10-7-20(28(34)36)13-21-14-22(30)9-12-26(21)39-4/h8-9,11-12,14-15,18,20H,5-7,10,13,16-17,31H2,1-4H3,(H,37,38)/b32-23+/t18-,20?/m0/s1
InChIKeyRMTIIQPKNPZRSY-NOJQPECUSA-N
XLogP4.83
TPSA125.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.09
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(1,1,2,2,2-pentadeuterioethoxyamino)-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid
CID 160627958
2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 58339170
2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid
CID 148982535
2-amino-4-[(3S)-1-[6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3-(ethoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid
CID 160772847
3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 172944086
2-amino-4-[3-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(4-fluorophenoxy)imino-2-oxoazepan-1-yl]-3-oxopropyl]benzoic acid
CID 172929758
2-amino-4-[(3S)-1-[6-[(5-chloro-2-fluorophenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepin-1-yl]-1-oxohexan-3-yl]benzoic acid
CID 162015668
4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid
CID 58339391
4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 172988683
5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid
CID 58339162
2-amino-4-[(1R)-1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3-(methoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 163713307
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione
CID 58339191

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid?
The IUPAC name of 2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid (CID 172942224) is 2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid.
What is the SMILES notation for 2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid?
The canonical SMILES for 2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid is CCC[C@@H](CC(=O)N1C/C(=N/N(C)C)CCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid?
The InChIKey is RMTIIQPKNPZRSY-NOJQPECUSA-N. The full InChI is InChI=1S/C29H37ClN4O5/c1-5-6-18(19-8-11-24(29(37)38)25(31)15-19)16-27(35)34-17-23(32-33(2)3)10-7-20(28(34)36)13-21-14-22(30)9-12-26(21)39-4/h8-9,11-12,14-15,18,20H,5-7,10,13,16-17,31H2,1-4H3,(H,37,38)/b32-23+/t18-,20?/m0/s1.
What are the key properties of 2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid?
2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid has a molecular weight of 557.09 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid is sourced from PubChem (CID 172942224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).