trans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide

C37H41N3O4 — CID 142258685

IUPACtrans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
SMILESCCC(C)CCN(C)C(=O)/C=C/[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C37H41N3O4/c1-4-26(2)19-21-40(3)35(41)18-20-37(24-32(37)36(42)39-43)23-27-14-16-30(17-15-27)44-25-29-22-34(28-10-6-5-7-11-28)38-33-13-9-8-12-31(29)33/h5-18,20,22,26,32,43H,4,19,21,23-25H2,1-3H3,(H,39,42)/b20-18+/t26?,32-,37-/m1/s1
InChIKeyKSFUPDGDAJUYOO-KDZQMOLCSA-N
MW591.75 g/mol
LogP6.99
Rot. Bonds13

About trans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide

trans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 142258685) has the molecular formula C37H41N3O4 and a molecular weight of 591.75 g/mol. Its IUPAC name is trans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
PubChem CID142258685
Molecular FormulaC37H41N3O4
Molecular Weight591.75 g/mol
Exact Mass591.31
IUPAC Nametrans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
SMILESCCC(C)CCN(C)C(=O)/C=C/[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C37H41N3O4/c1-4-26(2)19-21-40(3)35(41)18-20-37(24-32(37)36(42)39-43)23-27-14-16-30(17-15-27)44-25-29-22-34(28-10-6-5-7-11-28)38-33-13-9-8-12-31(29)33/h5-18,20,22,26,32,43H,4,19,21,23-25H2,1-3H3,(H,39,42)/b20-18+/t26?,32-,37-/m1/s1
InChIKeyKSFUPDGDAJUYOO-KDZQMOLCSA-N
XLogP6.99
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-1-[[4-[(2-ethylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
CID 44581138
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 44581112
2-N-hydroxy-1-N,1-N-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
CID 20748602
methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate
CID 59978446
cis-(1S,2R)-N-hydroxy-2-(3-oxopiperazine-1-carbonyl)-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 59978420
2-methyl-5-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]pentanal
CID 142258913
methyl 4-(hydroxyamino)-2,3-dimethyl-4-oxo-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]butanoate
CID 20748815
methyl 3-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]propanoate
CID 58944756
cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
CID 59978422
methyl 1-[[3-fluoro-4-[(2-pyridin-4-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 20748744
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
cis-(1R,2S)-2-(aminomethyl)-1-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]-N-(piperidin-4-ylmethyl)cyclopropane-1-carboxamide
CID 142258861

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide (CID 142258685) is trans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide is CCC(C)CCN(C)C(=O)/C=C/[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO.
What is the InChIKey of trans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is KSFUPDGDAJUYOO-KDZQMOLCSA-N. The full InChI is InChI=1S/C37H41N3O4/c1-4-26(2)19-21-40(3)35(41)18-20-37(24-32(37)36(42)39-43)23-27-14-16-30(17-15-27)44-25-29-22-34(28-10-6-5-7-11-28)38-33-13-9-8-12-31(29)33/h5-18,20,22,26,32,43H,4,19,21,23-25H2,1-3H3,(H,39,42)/b20-18+/t26?,32-,37-/m1/s1.
What are the key properties of trans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 591.75 g/mol, XLogP of 6.99, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-hydroxy-2-[(E)-3-[methyl(3-methylpentyl)amino]-3-oxoprop-1-enyl]-2-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142258685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).