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

C27H34FN5O6 — CID 88994858

IUPAC2-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
SMILESCCC[C@@H](NC(=O)N1CC(NOCC)=NC[C@@H](Cc2cc(F)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C27H34FN5O6/c1-4-6-22(16-7-9-20(26(35)36)21(29)13-16)31-27(37)33-15-24(32-39-5-2)30-14-18(25(33)34)11-17-12-19(28)8-10-23(17)38-3/h7-10,12-13,18,22H,4-6,11,14-15,29H2,1-3H3,(H,30,32)(H,31,37)(H,35,36)/t18-,22-/m1/s1
InChIKeyMDBSJWOREXSLIW-XMSQKQJNSA-N
MW543.60 g/mol
LogP3.31
Rot. Bonds10

About 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

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 (PubChem CID 88994858) has the molecular formula C27H34FN5O6 and a molecular weight of 543.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID88994858
Molecular FormulaC27H34FN5O6
Molecular Weight543.60 g/mol
Exact Mass543.25
IUPAC Name2-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
SMILESCCC[C@@H](NC(=O)N1CC(NOCC)=NC[C@@H](Cc2cc(F)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C27H34FN5O6/c1-4-6-22(16-7-9-20(26(35)36)21(29)13-16)31-27(37)33-15-24(32-39-5-2)30-14-18(25(33)34)11-17-12-19(28)8-10-23(17)38-3/h7-10,12-13,18,22H,4-6,11,14-15,29H2,1-3H3,(H,30,32)(H,31,37)(H,35,36)/t18-,22-/m1/s1
InChIKeyMDBSJWOREXSLIW-XMSQKQJNSA-N
XLogP3.31
TPSA155.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 53.31
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)-3-(ethoxyamino)-6-[(5-fluoro-2-methoxyphenyl)methyl]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@@H](NC(=O)N1CC(NOCC)=NC[C@@H](Cc2cc(F)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 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?
The InChIKey is MDBSJWOREXSLIW-XMSQKQJNSA-N. The full InChI is InChI=1S/C27H34FN5O6/c1-4-6-22(16-7-9-20(26(35)36)21(29)13-16)31-27(37)33-15-24(32-39-5-2)30-14-18(25(33)34)11-17-12-19(28)8-10-23(17)38-3/h7-10,12-13,18,22H,4-6,11,14-15,29H2,1-3H3,(H,30,32)(H,31,37)(H,35,36)/t18-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 543.60 g/mol, XLogP of 3.31, 10 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)-3-(ethoxyamino)-6-[(5-fluoro-2-methoxyphenyl)methyl]-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]benzoic acid is sourced from PubChem (CID 88994858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).