cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate

C28H31N3O6 — CID 59978458

About cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate

cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 59978458) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 59978458
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)N[C@@H](C)C(=O)NO
• InChI: InChI=1S/C28H31N3O6/c1-4-36-27(34)28(15-23(28)26(33)30-18(3)25(32)31-35)14-19-9-11-21(12-10-19)37-16-20-13-17(2)29-24-8-6-5-7-22(20)24/h5-13,18,23,35H,4,14-16H2,1-3H3,(H,30,33)(H,31,32)/t18-,23+,28-/m0/s1
• InChIKey: NCUFOEIVUPITDF-YOMAFEOISA-N
• XLogP: 3.24
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate (CID 59978458) is cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)N[C@@H](C)C(=O)NO.

What is the InChIKey of cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

The InChIKey is NCUFOEIVUPITDF-YOMAFEOISA-N. The full InChI is InChI=1S/C28H31N3O6/c1-4-36-27(34)28(15-23(28)26(33)30-18(3)25(32)31-35)14-19-9-11-21(12-10-19)37-16-20-13-17(2)29-24-8-6-5-7-22(20)24/h5-13,18,23,35H,4,14-16H2,1-3H3,(H,30,33)(H,31,32)/t18-,23+,28-/m0/s1.

What are the key properties of cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 59978458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).