trisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C30H31N4Na3O16 — CID 3063877

IUPACtrisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESNC(CCOc1ccc([C@@H](O)C(=O)NC2(NC=O)CN(C(C(=O)[O-])c3ccc([C@@]4(O)O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3)C2=O)cc1)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H34N4O16.3Na/c31-17(25(41)42)9-10-49-16-7-3-14(4-8-16)19(36)24(40)33-29(32-12-35)11-34(28(29)47)18(26(43)44)13-1-5-15(6-2-13)30(48)23(39)21(38)20(37)22(50-30)27(45)46;;;/h1-8,12,17-23,36-39,48H,9-11,31H2,(H,32,35)(H,33,40)(H,41,42)(H,43,44)(H,45,46);;;/q;3*+1/p-3/t17?,18?,19-,20+,21+,22+,23-,29?,30-;;;/m1.../s1
InChIKeyVTGXXIZZNLGKRQ-LPULEAGDSA-K
MW772.56 g/mol
LogP-17.15
Rot. Bonds15

About trisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate

trisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 3063877) has the molecular formula C30H31N4Na3O16 and a molecular weight of 772.56 g/mol. Its IUPAC name is trisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nametrisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID3063877
Molecular FormulaC30H31N4Na3O16
Molecular Weight772.56 g/mol
Exact Mass772.14
IUPAC Nametrisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESNC(CCOc1ccc([C@@H](O)C(=O)NC2(NC=O)CN(C(C(=O)[O-])c3ccc([C@@]4(O)O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3)C2=O)cc1)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H34N4O16.3Na/c31-17(25(41)42)9-10-49-16-7-3-14(4-8-16)19(36)24(40)33-29(32-12-35)11-34(28(29)47)18(26(43)44)13-1-5-15(6-2-13)30(48)23(39)21(38)20(37)22(50-30)27(45)46;;;/h1-8,12,17-23,36-39,48H,9-11,31H2,(H,32,35)(H,33,40)(H,41,42)(H,43,44)(H,45,46);;;/q;3*+1/p-3/t17?,18?,19-,20+,21+,22+,23-,29?,30-;;;/m1.../s1
InChIKeyVTGXXIZZNLGKRQ-LPULEAGDSA-K
XLogP-17.15
TPSA344.53 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.56
LogP ≤ 5-17.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze trisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of trisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 3063877) is trisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for trisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for trisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate is NC(CCOc1ccc([C@@H](O)C(=O)NC2(NC=O)CN(C(C(=O)[O-])c3ccc([C@@]4(O)O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3)C2=O)cc1)C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is VTGXXIZZNLGKRQ-LPULEAGDSA-K. The full InChI is InChI=1S/C30H34N4O16.3Na/c31-17(25(41)42)9-10-49-16-7-3-14(4-8-16)19(36)24(40)33-29(32-12-35)11-34(28(29)47)18(26(43)44)13-1-5-15(6-2-13)30(48)23(39)21(38)20(37)22(50-30)27(45)46;;;/h1-8,12,17-23,36-39,48H,9-11,31H2,(H,32,35)(H,33,40)(H,41,42)(H,43,44)(H,45,46);;;/q;3*+1/p-3/t17?,18?,19-,20+,21+,22+,23-,29?,30-;;;/m1.../s1.
What are the key properties of trisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
trisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 772.56 g/mol, XLogP of -17.15, 15 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(2S,3S,4S,5R,6R)-6-[4-[[3-[[(2R)-2-[4-(3-amino-3-carboxylatopropoxy)phenyl]-2-hydroxyacetyl]amino]-3-formamido-2-oxoazetidin-1-yl]-carboxylatomethyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 3063877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).