6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C30H34N4O16 — CID 162996816

IUPAC6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(CCOc1ccc(C(NC=O)C(=O)NC2(O)CN(C(C(=O)O)c3ccc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3)C2=O)cc1)C(=O)O
InChIInChI=1S/C30H34N4O16/c31-17(25(40)41)9-10-48-15-5-1-13(2-6-15)18(32-12-35)24(39)33-30(47)11-34(29(30)46)19(26(42)43)14-3-7-16(8-4-14)49-28-22(38)20(36)21(37)23(50-28)27(44)45/h1-8,12,17-23,28,36-38,47H,9-11,31H2,(H,32,35)(H,33,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyWBSHXRYHIMTKAY-UHFFFAOYSA-N
MW706.61 g/mol
LogP-3.60
Rot. Bonds16

About 6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162996816) has the molecular formula C30H34N4O16 and a molecular weight of 706.61 g/mol. Its IUPAC name is 6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162996816
Molecular FormulaC30H34N4O16
Molecular Weight706.61 g/mol
Exact Mass706.20
IUPAC Name6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(CCOc1ccc(C(NC=O)C(=O)NC2(O)CN(C(C(=O)O)c3ccc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3)C2=O)cc1)C(=O)O
InChIInChI=1S/C30H34N4O16/c31-17(25(40)41)9-10-48-15-5-1-13(2-6-15)18(32-12-35)24(39)33-30(47)11-34(29(30)46)19(26(42)43)14-3-7-16(8-4-14)49-28-22(38)20(36)21(37)23(50-28)27(44)45/h1-8,12,17-23,28,36-38,47H,9-11,31H2,(H,32,35)(H,33,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyWBSHXRYHIMTKAY-UHFFFAOYSA-N
XLogP-3.60
TPSA325.04 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.61
LogP ≤ 5-3.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162996816) is 6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is NC(CCOc1ccc(C(NC=O)C(=O)NC2(O)CN(C(C(=O)O)c3ccc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3)C2=O)cc1)C(=O)O.
What is the InChIKey of 6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is WBSHXRYHIMTKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O16/c31-17(25(40)41)9-10-48-15-5-1-13(2-6-15)18(32-12-35)24(39)33-30(47)11-34(29(30)46)19(26(42)43)14-3-7-16(8-4-14)49-28-22(38)20(36)21(37)23(50-28)27(44)45/h1-8,12,17-23,28,36-38,47H,9-11,31H2,(H,32,35)(H,33,39)(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 706.61 g/mol, XLogP of -3.60, 16 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-[[2-[4-(3-amino-3-carboxypropoxy)phenyl]-2-formamidoacetyl]amino]-3-hydroxy-2-oxoazetidin-1-yl]-carboxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162996816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).