cis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid

C24H33N3O5 — CID 59453908

IUPACcis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCCCC[C@H](NC(=O)c1ccc2c(c1)N(CC)C(=O)CC2)C(=O)N[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C24H33N3O5/c1-3-5-8-19(23(30)25-18-9-6-7-17(18)24(31)32)26-22(29)16-11-10-15-12-13-21(28)27(4-2)20(15)14-16/h10-11,14,17-19H,3-9,12-13H2,1-2H3,(H,25,30)(H,26,29)(H,31,32)/t17-,18+,19+/m1/s1
InChIKeyRPZMUSUCYVIOIH-QYZOEREBSA-N
MW443.54 g/mol
LogP2.64
Rot. Bonds9

About cis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 59453908) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID59453908
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Namecis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCCCC[C@H](NC(=O)c1ccc2c(c1)N(CC)C(=O)CC2)C(=O)N[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C24H33N3O5/c1-3-5-8-19(23(30)25-18-9-6-7-17(18)24(31)32)26-22(29)16-11-10-15-12-13-21(28)27(4-2)20(15)14-16/h10-11,14,17-19H,3-9,12-13H2,1-2H3,(H,25,30)(H,26,29)(H,31,32)/t17-,18+,19+/m1/s1
InChIKeyRPZMUSUCYVIOIH-QYZOEREBSA-N
XLogP2.64
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid (CID 59453908) is cis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid is CCCC[C@H](NC(=O)c1ccc2c(c1)N(CC)C(=O)CC2)C(=O)N[C@H]1CCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is RPZMUSUCYVIOIH-QYZOEREBSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-3-5-8-19(23(30)25-18-9-6-7-17(18)24(31)32)26-22(29)16-11-10-15-12-13-21(28)27(4-2)20(15)14-16/h10-11,14,17-19H,3-9,12-13H2,1-2H3,(H,25,30)(H,26,29)(H,31,32)/t17-,18+,19+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 443.54 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(2S)-2-[(1-ethyl-2-oxo-3,4-dihydroquinoline-7-carbonyl)amino]hexanoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 59453908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).