(6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H30N4O12S — CID 22793586

IUPAC(6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(NC(=O)C(N)CCC2(C(=O)O)C(=O)c3ccccc3C2=O)C(=O)N2C(C(=O)O)=C(COC(=O)N3CCOCC3)CS[C@H]21
InChIInChI=1S/C28H30N4O12S/c1-42-28(30-21(35)17(29)6-7-27(25(39)40)19(33)15-4-2-3-5-16(15)20(27)34)23(38)32-18(22(36)37)14(13-45-24(28)32)12-44-26(41)31-8-10-43-11-9-31/h2-5,17,24H,6-13,29H2,1H3,(H,30,35)(H,36,37)(H,39,40)/t17?,24-,28-/m0/s1
InChIKeyWFDKDMYDTVAGEA-IXXSSWFVSA-N
MW646.63 g/mol
LogP-0.57
Rot. Bonds10

About (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22793586) has the molecular formula C28H30N4O12S and a molecular weight of 646.63 g/mol. Its IUPAC name is (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22793586
Molecular FormulaC28H30N4O12S
Molecular Weight646.63 g/mol
Exact Mass646.16
IUPAC Name(6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(NC(=O)C(N)CCC2(C(=O)O)C(=O)c3ccccc3C2=O)C(=O)N2C(C(=O)O)=C(COC(=O)N3CCOCC3)CS[C@H]21
InChIInChI=1S/C28H30N4O12S/c1-42-28(30-21(35)17(29)6-7-27(25(39)40)19(33)15-4-2-3-5-16(15)20(27)34)23(38)32-18(22(36)37)14(13-45-24(28)32)12-44-26(41)31-8-10-43-11-9-31/h2-5,17,24H,6-13,29H2,1H3,(H,30,35)(H,36,37)(H,39,40)/t17?,24-,28-/m0/s1
InChIKeyWFDKDMYDTVAGEA-IXXSSWFVSA-N
XLogP-0.57
TPSA232.17 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.63
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793544
(6S)-3-(acetyloxymethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794662
(6R,7S)-3-(acetyloxymethyl)-7-[[2-amino-2-(furan-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70584340
(7S)-3-(acetyloxymethyl)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22797863
(6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70540972
(6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70584162
(6R,7S)-3-(acetyloxymethyl)-7-[[2-(4-hydroxy-2-oxo-1-pyridinyl)-3-methoxy-3-oxopropanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625336
3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 172762418
(6R,7R)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625582
(6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-(formyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10477841
(6R,7S)-3-(acetyloxymethyl)-7-[[2-(3-benzoyloxy-1,2-oxazol-5-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70571603
5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid
CID 70572485

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22793586) is (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)C(N)CCC2(C(=O)O)C(=O)c3ccccc3C2=O)C(=O)N2C(C(=O)O)=C(COC(=O)N3CCOCC3)CS[C@H]21.
What is the InChIKey of (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is WFDKDMYDTVAGEA-IXXSSWFVSA-N. The full InChI is InChI=1S/C28H30N4O12S/c1-42-28(30-21(35)17(29)6-7-27(25(39)40)19(33)15-4-2-3-5-16(15)20(27)34)23(38)32-18(22(36)37)14(13-45-24(28)32)12-44-26(41)31-8-10-43-11-9-31/h2-5,17,24H,6-13,29H2,1H3,(H,30,35)(H,36,37)(H,39,40)/t17?,24-,28-/m0/s1.
What are the key properties of (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 646.63 g/mol, XLogP of -0.57, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-[[2-amino-4-(2-carboxy-1,3-dioxoinden-2-yl)butanoyl]amino]-7-methoxy-3-(morpholine-4-carbonyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22793586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).