(3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C31H42N2O13 — CID 167375468

IUPAC(3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILESCC(C)(C)C(=O)OCc1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCCNC(=O)CCCCCN1C(=O)C=CC1=O

InChIInChI=1S/C31H42N2O13/c1-31(2,3)30(42)44-17-18-9-10-19(45-29-26(39)24(37)25(38)27(46-29)28(40)41)16-20(18)43-15-7-13-32-21(34)8-5-4-6-14-33-22(35)11-12-23(33)36/h9-12,16,24-27,29,37-39H,4-8,13-15,17H2,1-3H3,(H,32,34)(H,40,41)/t24-,25-,26+,27?,29+/m0/s1

InChIKeyLHADRNUAVKVPOT-VTPHYEBPSA-N

MW650.68 g/mol

LogP0.42

Rot. Bonds16

About (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 167375468) has the molecular formula C31H42N2O13 and a molecular weight of 650.68 g/mol. Its IUPAC name is (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	(3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID	167375468
Molecular Formula	C31H42N2O13
Molecular Weight	650.68 g/mol
Exact Mass	650.27
IUPAC Name	(3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES	CC(C)(C)C(=O)OCc1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChI	InChI=1S/C31H42N2O13/c1-31(2,3)30(42)44-17-18-9-10-19(45-29-26(39)24(37)25(38)27(46-29)28(40)41)16-20(18)43-15-7-13-32-21(34)8-5-4-6-14-33-22(35)11-12-23(33)36/h9-12,16,24-27,29,37-39H,4-8,13-15,17H2,1-3H3,(H,32,34)(H,40,41)/t24-,25-,26+,27?,29+/m0/s1
InChIKey	LHADRNUAVKVPOT-VTPHYEBPSA-N
XLogP	0.42
TPSA	218.46 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	16
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 167375468) is (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(C)C(=O)OCc1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OCCCNC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is LHADRNUAVKVPOT-VTPHYEBPSA-N. The full InChI is InChI=1S/C31H42N2O13/c1-31(2,3)30(42)44-17-18-9-10-19(45-29-26(39)24(37)25(38)27(46-29)28(40)41)16-20(18)43-15-7-13-32-21(34)8-5-4-6-14-33-22(35)11-12-23(33)36/h9-12,16,24-27,29,37-39H,4-8,13-15,17H2,1-3H3,(H,32,34)(H,40,41)/t24-,25-,26+,27?,29+/m0/s1.

What are the key properties of (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 650.68 g/mol, XLogP of 0.42, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 167375468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).