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

C26H29ClF3N5O6 — CID 88994734

IUPAC2-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
SMILESCC[C@@H](NC(=O)N1CC(NOCC(F)(F)F)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C26H29ClF3N5O6/c1-3-20(14-4-6-18(24(37)38)19(31)10-14)33-25(39)35-12-22(34-41-13-26(28,29)30)32-11-16(23(35)36)8-15-9-17(27)5-7-21(15)40-2/h4-7,9-10,16,20H,3,8,11-13,31H2,1-2H3,(H,32,34)(H,33,39)(H,37,38)/t16-,20-/m1/s1
InChIKeyWSNPHFQHPGDWOX-OXQOHEQNSA-N
MW599.99 g/mol
LogP3.97
Rot. Bonds9

About 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

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 (PubChem CID 88994734) has the molecular formula C26H29ClF3N5O6 and a molecular weight of 599.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID88994734
Molecular FormulaC26H29ClF3N5O6
Molecular Weight599.99 g/mol
Exact Mass599.18
IUPAC Name2-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
SMILESCC[C@@H](NC(=O)N1CC(NOCC(F)(F)F)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C26H29ClF3N5O6/c1-3-20(14-4-6-18(24(37)38)19(31)10-14)33-25(39)35-12-22(34-41-13-26(28,29)30)32-11-16(23(35)36)8-15-9-17(27)5-7-21(15)40-2/h4-7,9-10,16,20H,3,8,11-13,31H2,1-2H3,(H,32,34)(H,33,39)(H,37,38)/t16-,20-/m1/s1
InChIKeyWSNPHFQHPGDWOX-OXQOHEQNSA-N
XLogP3.97
TPSA155.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.99
LogP ≤ 53.97
H-Bond Donors ≤ 54
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-[(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 with MolForge

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Related Compounds

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-[(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
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
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
4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenylmethoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 88994484
4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(4-fluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]-2-hydroxybenzoic acid
CID 88994624
4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(propan-2-yloxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 88994760
3-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 89036951
3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 89037001
4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-[(3,5-difluorophenoxy)amino]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 88994594
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](NC(=O)N1CC(NOCC(F)(F)F)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 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?
The InChIKey is WSNPHFQHPGDWOX-OXQOHEQNSA-N. The full InChI is InChI=1S/C26H29ClF3N5O6/c1-3-20(14-4-6-18(24(37)38)19(31)10-14)33-25(39)35-12-22(34-41-13-26(28,29)30)32-11-16(23(35)36)8-15-9-17(27)5-7-21(15)40-2/h4-7,9-10,16,20H,3,8,11-13,31H2,1-2H3,(H,32,34)(H,33,39)(H,37,38)/t16-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 599.99 g/mol, XLogP of 3.97, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88994734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).