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

C28H34F2N4O6 — CID 160772847

IUPAC2-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
SMILESCCC[C@@H](CC(=O)N1CC(NOCC)=NCC(Cc2cc(F)c(F)cc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C28H34F2N4O6/c1-4-6-16(17-7-8-20(28(37)38)23(31)11-17)12-26(35)34-15-25(33-40-5-2)32-14-19(27(34)36)9-18-10-21(29)22(30)13-24(18)39-3/h7-8,10-11,13,16,19H,4-6,9,12,14-15,31H2,1-3H3,(H,32,33)(H,37,38)/t16-,19?/m0/s1
InChIKeyRZNYIOIZEXAINZ-UCFFOFKASA-N
MW560.60 g/mol
LogP3.69
Rot. Bonds11

About 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

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 (PubChem CID 160772847) has the molecular formula C28H34F2N4O6 and a molecular weight of 560.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID160772847
Molecular FormulaC28H34F2N4O6
Molecular Weight560.60 g/mol
Exact Mass560.24
IUPAC Name2-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
SMILESCCC[C@@H](CC(=O)N1CC(NOCC)=NCC(Cc2cc(F)c(F)cc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C28H34F2N4O6/c1-4-6-16(17-7-8-20(28(37)38)23(31)11-17)12-26(35)34-15-25(33-40-5-2)32-14-19(27(34)36)9-18-10-21(29)22(30)13-24(18)39-3/h7-8,10-11,13,16,19H,4-6,9,12,14-15,31H2,1-3H3,(H,32,33)(H,37,38)/t16-,19?/m0/s1
InChIKeyRZNYIOIZEXAINZ-UCFFOFKASA-N
XLogP3.69
TPSA143.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[(1R)-1-[[(6R)-3-(ethoxyamino)-6-[(5-fluoro-2-methoxyphenyl)methyl]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]benzoic acid
CID 88994858
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
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
2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(2,2,2-trifluoroethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 88994734
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
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-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 58339170
2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 88994538
acetic acid;4-[1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(ethoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]benzoic acid
CID 170438803
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
tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate
CID 86672193

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@@H](CC(=O)N1CC(NOCC)=NCC(Cc2cc(F)c(F)cc2OC)C1=O)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 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?
The InChIKey is RZNYIOIZEXAINZ-UCFFOFKASA-N. The full InChI is InChI=1S/C28H34F2N4O6/c1-4-6-16(17-7-8-20(28(37)38)23(31)11-17)12-26(35)34-15-25(33-40-5-2)32-14-19(27(34)36)9-18-10-21(29)22(30)13-24(18)39-3/h7-8,10-11,13,16,19H,4-6,9,12,14-15,31H2,1-3H3,(H,32,33)(H,37,38)/t16-,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 560.60 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160772847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).