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

About 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

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 (PubChem CID 170438803) has the molecular formula C29H37ClN4O8 and a molecular weight of 605.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	170438803
Molecular Formula	C29H37ClN4O8
Molecular Weight	605.09 g/mol
Exact Mass	604.23
IUPAC Name	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
SMILES	CC(=O)O.CCCC(NC(=O)N1CC(NOCC)=NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
InChI	InChI=1S/C27H33ClN4O6.C2H4O2/c1-4-6-22(17-7-9-18(10-8-17)26(34)35)30-27(36)32-16-24(31-38-5-2)29-15-20(25(32)33)13-19-14-21(28)11-12-23(19)37-3;1-2(3)4/h7-12,14,20,22H,4-6,13,15-16H2,1-3H3,(H,29,31)(H,30,36)(H,34,35);1H3,(H,3,4)/t20-,22?;/m0./s1
InChIKey	LYAPRXVKRMYUMM-CNAJMHLNSA-N
XLogP	4.33
TPSA	166.86 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.09
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)O.CCCC(NC(=O)N1CC(NOCC)=NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1.

What is the InChIKey of 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?

The InChIKey is LYAPRXVKRMYUMM-CNAJMHLNSA-N. The full InChI is InChI=1S/C27H33ClN4O6.C2H4O2/c1-4-6-22(17-7-9-18(10-8-17)26(34)35)30-27(36)32-16-24(31-38-5-2)29-15-20(25(32)33)13-19-14-21(28)11-12-23(19)37-3;1-2(3)4/h7-12,14,20,22H,4-6,13,15-16H2,1-3H3,(H,29,31)(H,30,36)(H,34,35);1H3,(H,3,4)/t20-,22?;/m0./s1.

What are the key properties of 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?

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 has a molecular weight of 605.09 g/mol, XLogP of 4.33, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170438803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).