propan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate

C30H40N4O6 — CID 90667452

IUPACpropan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C30H40N4O6/c1-19(2)40-30(38)32-26-17-20(3)34(21(4)35)27-16-13-23(18-25(26)27)22-11-14-24(15-12-22)31-28(36)9-7-5-6-8-10-29(37)33-39/h11-16,18-20,26,39H,5-10,17H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)/t20-,26+/m0/s1
InChIKeyJLNZMTDBARFXJN-RXFWQSSRSA-N
MW552.67 g/mol
LogP5.46
Rot. Bonds11

About propan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate

propan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 90667452) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is propan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID90667452
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Namepropan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C30H40N4O6/c1-19(2)40-30(38)32-26-17-20(3)34(21(4)35)27-16-13-23(18-25(26)27)22-11-14-24(15-12-22)31-28(36)9-7-5-6-8-10-29(37)33-39/h11-16,18-20,26,39H,5-10,17H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)/t20-,26+/m0/s1
InChIKeyJLNZMTDBARFXJN-RXFWQSSRSA-N
XLogP5.46
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 16837174
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CID 53632896
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 90667452) is propan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is JLNZMTDBARFXJN-RXFWQSSRSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-19(2)40-30(38)32-26-17-20(3)34(21(4)35)27-16-13-23(18-25(26)27)22-11-14-24(15-12-22)31-28(36)9-7-5-6-8-10-29(37)33-39/h11-16,18-20,26,39H,5-10,17H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)/t20-,26+/m0/s1.
What are the key properties of propan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
propan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 552.67 g/mol, XLogP of 5.46, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S,4R)-1-acetyl-6-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 90667452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).