(8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid

C30H45N3O11S — CID 160734911

IUPAC(8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid
SMILESCC(=O)C(CCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCCC(=O)OCC(C)(C)C)cc1)S(=O)(=O)O
InChIInChI=1S/C30H45N3O11S/c1-19(16-24(35)13-14-25(21(3)34)45(40,41)42)27(37)32-20(2)28(38)33-23-11-9-22(10-12-23)17-43-29(39)31-15-7-8-26(36)44-18-30(4,5)6/h9-12,19-20,25H,7-8,13-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)(H,40,41,42)/t19-,20+,25?/m1/s1
InChIKeyRUUZNTVGECVYOF-DRNDDYJUSA-N
MW655.77 g/mol
LogP2.95
Rot. Bonds18

About (8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid

(8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid (PubChem CID 160734911) has the molecular formula C30H45N3O11S and a molecular weight of 655.77 g/mol. Its IUPAC name is (8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid.

Molecular Properties

Compound Name(8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid
PubChem CID160734911
Molecular FormulaC30H45N3O11S
Molecular Weight655.77 g/mol
Exact Mass655.28
IUPAC Name(8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid
SMILESCC(=O)C(CCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCCC(=O)OCC(C)(C)C)cc1)S(=O)(=O)O
InChIInChI=1S/C30H45N3O11S/c1-19(16-24(35)13-14-25(21(3)34)45(40,41)42)27(37)32-20(2)28(38)33-23-11-9-22(10-12-23)17-43-29(39)31-15-7-8-26(36)44-18-30(4,5)6/h9-12,19-20,25H,7-8,13-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)(H,40,41,42)/t19-,20+,25?/m1/s1
InChIKeyRUUZNTVGECVYOF-DRNDDYJUSA-N
XLogP2.95
TPSA211.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.77
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid with MolForge

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Related Compounds

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[4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate
CID 160917326
(5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid
CID 161200256
[4-[[(2S)-2-[[(2S)-6-[2-(5-iodo-4-oxopentoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 147942510
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386
[4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 157398042
[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate
CID 139354555
5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
[4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen
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[3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate
CID 70463023
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(prop-2-ynylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 130361296
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate
CID 158907130

Frequently Asked Questions

What is the IUPAC name of (8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid?
The IUPAC name of (8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid (CID 160734911) is (8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid.
What is the SMILES notation for (8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid?
The canonical SMILES for (8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid is CC(=O)C(CCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCCC(=O)OCC(C)(C)C)cc1)S(=O)(=O)O.
What is the InChIKey of (8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid?
The InChIKey is RUUZNTVGECVYOF-DRNDDYJUSA-N. The full InChI is InChI=1S/C30H45N3O11S/c1-19(16-24(35)13-14-25(21(3)34)45(40,41)42)27(37)32-20(2)28(38)33-23-11-9-22(10-12-23)17-43-29(39)31-15-7-8-26(36)44-18-30(4,5)6/h9-12,19-20,25H,7-8,13-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)(H,40,41,42)/t19-,20+,25?/m1/s1.
What are the key properties of (8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid?
(8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid has a molecular weight of 655.77 g/mol, XLogP of 2.95, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid is sourced from PubChem (CID 160734911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).