cis-ethyl (1R,2S)-2-[[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate

C28H31N3O7 — CID 59978428

About cis-ethyl (1R,2S)-2-[[(2S)-3-hydroxy-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)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 59978428) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[[(2S)-3-hydroxy-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)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 59978428
• Molecular Formula: C28H31N3O7
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: cis-ethyl (1R,2S)-2-[[(2S)-3-hydroxy-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](CO)C(=O)NO
• InChI: InChI=1S/C28H31N3O7/c1-3-37-27(35)28(14-22(28)25(33)30-24(15-32)26(34)31-36)13-18-8-10-20(11-9-18)38-16-19-12-17(2)29-23-7-5-4-6-21(19)23/h4-12,22,24,32,36H,3,13-16H2,1-2H3,(H,30,33)(H,31,34)/t22-,24+,28+/m1/s1
• InChIKey: KAOYPVVZCMWTSN-FUCNBRFFSA-N
• XLogP: 2.22
• TPSA: 147.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-3-hydroxy-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)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate (CID 59978428) is cis-ethyl (1R,2S)-2-[[(2S)-3-hydroxy-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)-3-hydroxy-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)-3-hydroxy-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](CO)C(=O)NO.

What is the InChIKey of cis-ethyl (1R,2S)-2-[[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

The InChIKey is KAOYPVVZCMWTSN-FUCNBRFFSA-N. The full InChI is InChI=1S/C28H31N3O7/c1-3-37-27(35)28(14-22(28)25(33)30-24(15-32)26(34)31-36)13-18-8-10-20(11-9-18)38-16-19-12-17(2)29-23-7-5-4-6-21(19)23/h4-12,22,24,32,36H,3,13-16H2,1-2H3,(H,30,33)(H,31,34)/t22-,24+,28+/m1/s1.

What are the key properties of cis-ethyl (1R,2S)-2-[[(2S)-3-hydroxy-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)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 521.57 g/mol, XLogP of 2.22, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-ethyl (1R,2S)-2-[[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 59978428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).