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

C31H44N4O15S — CID 166923468

About 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

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 (PubChem CID 166923468) has the molecular formula C31H44N4O15S and a molecular weight of 744.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166923468
• Molecular Formula: C31H44N4O15S
• Molecular Weight: 744.77 g/mol
• Exact Mass: 744.25
• IUPAC Name: 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
• SMILES: CN(CCCCCC(=O)NC(CS(=O)(=O)O)C(=O)NCCCOc1cc(OC2CC(O)CC(C(=O)O)O2)ccc1COC(N)=O)C(=O)/C=C\C=O
• InChI: InChI=1S/C31H44N4O15S/c1-35(27(39)8-5-13-36)12-4-2-3-7-26(38)34-23(19-51(44,45)46)29(40)33-11-6-14-47-24-17-22(10-9-20(24)18-48-31(32)43)49-28-16-21(37)15-25(50-28)30(41)42/h5,8-10,13,17,21,23,25,28,37H,2-4,6-7,11-12,14-16,18-19H2,1H3,(H2,32,43)(H,33,40)(H,34,38)(H,41,42)(H,44,45,46)/b8-5-
• InChIKey: URYGGGQZBKRQPI-YVMONPNESA-N
• XLogP: -0.36
• TPSA: 287.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.77
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(CCCCCC(=O)NC(CS(=O)(=O)O)C(=O)NCCCOc1cc(OC2CC(O)CC(C(=O)O)O2)ccc1COC(N)=O)C(=O)/C=C\C=O.

What is the InChIKey of 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?

The InChIKey is URYGGGQZBKRQPI-YVMONPNESA-N. The full InChI is InChI=1S/C31H44N4O15S/c1-35(27(39)8-5-13-36)12-4-2-3-7-26(38)34-23(19-51(44,45)46)29(40)33-11-6-14-47-24-17-22(10-9-20(24)18-48-31(32)43)49-28-16-21(37)15-25(50-28)30(41)42/h5,8-10,13,17,21,23,25,28,37H,2-4,6-7,11-12,14-16,18-19H2,1H3,(H2,32,43)(H,33,40)(H,34,38)(H,41,42)(H,44,45,46)/b8-5-.

What are the key properties of 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?

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 has a molecular weight of 744.77 g/mol, XLogP of -0.36, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166923468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).