(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

C29H46N2O8 — CID 22882545

IUPAC(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
SMILESCOC(OC)[C@@H]1Cc2ccccc2N(C(=O)CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)O)C1
InChIInChI=1S/C29H46N2O8/c1-18(25(34)35)13-23(32)21(30-27(36)39-28(2,3)4)15-29(5,6)16-24(33)31-17-20(26(37-7)38-8)14-19-11-9-10-12-22(19)31/h9-12,18,20-21,23,26,32H,13-17H2,1-8H3,(H,30,36)(H,34,35)/t18-,20-,21+,23+/m1/s1
InChIKeyMMVKNPFQOAWIGA-WQJYWUQFSA-N
MW550.69 g/mol
LogP3.98
Rot. Bonds12

About (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

(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 (PubChem CID 22882545) has the molecular formula C29H46N2O8 and a molecular weight of 550.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22882545
Molecular FormulaC29H46N2O8
Molecular Weight550.69 g/mol
Exact Mass550.33
IUPAC Name(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
SMILESCOC(OC)[C@@H]1Cc2ccccc2N(C(=O)CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)O)C1
InChIInChI=1S/C29H46N2O8/c1-18(25(34)35)13-23(32)21(30-27(36)39-28(2,3)4)15-29(5,6)16-24(33)31-17-20(26(37-7)38-8)14-19-11-9-10-12-22(19)31/h9-12,18,20-21,23,26,32H,13-17H2,1-8H3,(H,30,36)(H,34,35)/t18-,20-,21+,23+/m1/s1
InChIKeyMMVKNPFQOAWIGA-WQJYWUQFSA-N
XLogP3.98
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(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
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
tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate
CID 123583307
methyl 4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-2,3-dihydro-1,4-benzothiazine-2-carboxylate
CID 131720513
tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate
CID 69227629
(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
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
CID 156857843

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(OC)[C@@H]1Cc2ccccc2N(C(=O)CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is MMVKNPFQOAWIGA-WQJYWUQFSA-N. The full InChI is InChI=1S/C29H46N2O8/c1-18(25(34)35)13-23(32)21(30-27(36)39-28(2,3)4)15-29(5,6)16-24(33)31-17-20(26(37-7)38-8)14-19-11-9-10-12-22(19)31/h9-12,18,20-21,23,26,32H,13-17H2,1-8H3,(H,30,36)(H,34,35)/t18-,20-,21+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.69 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22882545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).