(2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C29H39N3O11 — CID 166154318

IUPAC(2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)OCc1ccc(OC2CC(O)C[C@@H](C(=O)O)O2)c(C(=O)NCCNC(=O)CCCCCN(C)C(=O)/C=C\C=O)c1
InChIInChI=1S/C29H39N3O11/c1-19(34)41-18-20-9-10-23(42-27-17-21(35)16-24(43-27)29(39)40)22(15-20)28(38)31-12-11-30-25(36)7-4-3-5-13-32(2)26(37)8-6-14-33/h6,8-10,14-15,21,24,27,35H,3-5,7,11-13,16-18H2,1-2H3,(H,30,36)(H,31,38)(H,39,40)/b8-6-/t21?,24-,27?/m0/s1
InChIKeySORIKLKMCPCMSI-CMUPAXOWSA-N
MW605.64 g/mol
LogP0.70
Rot. Bonds17

About (2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

(2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 166154318) has the molecular formula C29H39N3O11 and a molecular weight of 605.64 g/mol. Its IUPAC name is (2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID166154318
Molecular FormulaC29H39N3O11
Molecular Weight605.64 g/mol
Exact Mass605.26
IUPAC Name(2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)OCc1ccc(OC2CC(O)C[C@@H](C(=O)O)O2)c(C(=O)NCCNC(=O)CCCCCN(C)C(=O)/C=C\C=O)c1
InChIInChI=1S/C29H39N3O11/c1-19(34)41-18-20-9-10-23(42-27-17-21(35)16-24(43-27)29(39)40)22(15-20)28(38)31-12-11-30-25(36)7-4-3-5-13-32(2)26(37)8-6-14-33/h6,8-10,14-15,21,24,27,35H,3-5,7,11-13,16-18H2,1-2H3,(H,30,36)(H,31,38)(H,39,40)/b8-6-/t21?,24-,27?/m0/s1
InChIKeySORIKLKMCPCMSI-CMUPAXOWSA-N
XLogP0.70
TPSA197.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.64
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166154343
potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid
CID 170738509
6-[4-(carbamoyloxymethyl)-3-[3-[[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]-3-sulfopropanoyl]amino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166923468
6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145098359
6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003106
6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003351
6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 170739047
6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145415855
(2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 167162990
4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate
CID 178003257
(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
CID 167163062
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 166154318) is (2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is CC(=O)OCc1ccc(OC2CC(O)C[C@@H](C(=O)O)O2)c(C(=O)NCCNC(=O)CCCCCN(C)C(=O)/C=C\C=O)c1.
What is the InChIKey of (2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is SORIKLKMCPCMSI-CMUPAXOWSA-N. The full InChI is InChI=1S/C29H39N3O11/c1-19(34)41-18-20-9-10-23(42-27-17-21(35)16-24(43-27)29(39)40)22(15-20)28(38)31-12-11-30-25(36)7-4-3-5-13-32(2)26(37)8-6-14-33/h6,8-10,14-15,21,24,27,35H,3-5,7,11-13,16-18H2,1-2H3,(H,30,36)(H,31,38)(H,39,40)/b8-6-/t21?,24-,27?/m0/s1.
What are the key properties of (2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
(2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 605.64 g/mol, XLogP of 0.70, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166154318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).