(2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid

C29H43N3O8 — CID 22882524

IUPAC(2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid
SMILESC[C@H](C[C@H](O)[C@H](CC(C)(C)CC(=O)N1C[C@H](N2CCOC2=O)Cc2ccccc21)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H43N3O8/c1-18(25(35)36)13-23(33)21(30-26(37)40-28(2,3)4)15-29(5,6)16-24(34)32-17-20(31-11-12-39-27(31)38)14-19-9-7-8-10-22(19)32/h7-10,18,20-21,23,33H,11-17H2,1-6H3,(H,30,37)(H,35,36)/t18-,20-,21+,23+/m1/s1
InChIKeyKZPLDLCORNBVJT-WQJYWUQFSA-N
MW561.68 g/mol
LogP3.57
Rot. Bonds10

About (2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid

(2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid (PubChem CID 22882524) has the molecular formula C29H43N3O8 and a molecular weight of 561.68 g/mol. Its IUPAC name is (2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid
PubChem CID22882524
Molecular FormulaC29H43N3O8
Molecular Weight561.68 g/mol
Exact Mass561.31
IUPAC Name(2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid
SMILESC[C@H](C[C@H](O)[C@H](CC(C)(C)CC(=O)N1C[C@H](N2CCOC2=O)Cc2ccccc21)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H43N3O8/c1-18(25(35)36)13-23(33)21(30-26(37)40-28(2,3)4)15-29(5,6)16-24(34)32-17-20(31-11-12-39-27(31)38)14-19-9-7-8-10-22(19)32/h7-10,18,20-21,23,33H,11-17H2,1-6H3,(H,30,37)(H,35,36)/t18-,20-,21+,23+/m1/s1
InChIKeyKZPLDLCORNBVJT-WQJYWUQFSA-N
XLogP3.57
TPSA145.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R,4S,5S)-9-[(3R)-3-(dimethoxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoic acid
CID 22882545
4-hydroxy-7,7-dimethyl-9-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-2-propan-2-ylnonanoic acid
CID 67626457
(3R)-1-[(5S,6S,8R)-5-amino-8-carboxy-6-hydroxy-3,3-dimethylnonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 22882284
(2R,4S,5S)-5-amino-4-hydroxy-9-[(3R)-3-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-2,7,7-trimethyl-9-oxononanoic acid
CID 22882293
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
(4S,5S,7S)-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865871
tert-butyl N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71519823
(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 166748507
(2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865841
tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate
CID 123595256
tert-butyl N-[2-[(2-methyloxolan-3-yl)amino]-1-phenylethyl]carbamate
CID 103827885
tert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate
CID 10507525

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid?
The IUPAC name of (2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid (CID 22882524) is (2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid.
What is the SMILES notation for (2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid?
The canonical SMILES for (2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid is C[C@H](C[C@H](O)[C@H](CC(C)(C)CC(=O)N1C[C@H](N2CCOC2=O)Cc2ccccc21)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid?
The InChIKey is KZPLDLCORNBVJT-WQJYWUQFSA-N. The full InChI is InChI=1S/C29H43N3O8/c1-18(25(35)36)13-23(33)21(30-26(37)40-28(2,3)4)15-29(5,6)16-24(34)32-17-20(31-11-12-39-27(31)38)14-19-9-7-8-10-22(19)32/h7-10,18,20-21,23,33H,11-17H2,1-6H3,(H,30,37)(H,35,36)/t18-,20-,21+,23+/m1/s1.
What are the key properties of (2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid?
(2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid has a molecular weight of 561.68 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4-hydroxy-2,7,7-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-9-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]nonanoic acid is sourced from PubChem (CID 22882524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).