(5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H20N4O8S — CID 18633137

IUPAC(5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C(=O)NCC(=O)NCC(N)=O)cc3)S[C@H]12
InChIInChI=1S/C19H20N4O8S/c1-8(24)13-16(28)23-14(18(29)30)19(32-17(13)23)31-10-4-2-9(3-5-10)15(27)22-7-12(26)21-6-11(20)25/h2-5,8,13,17,24H,6-7H2,1H3,(H2,20,25)(H,21,26)(H,22,27)(H,29,30)/t8-,13+,17-/m1/s1
InChIKeyQHJNNGXKHKJFRO-PIKFKHJASA-N
MW464.46 g/mol
LogP-1.44
Rot. Bonds9

About (5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18633137) has the molecular formula C19H20N4O8S and a molecular weight of 464.46 g/mol. Its IUPAC name is (5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID18633137
Molecular FormulaC19H20N4O8S
Molecular Weight464.46 g/mol
Exact Mass464.10
IUPAC Name(5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C(=O)NCC(=O)NCC(N)=O)cc3)S[C@H]12
InChIInChI=1S/C19H20N4O8S/c1-8(24)13-16(28)23-14(18(29)30)19(32-17(13)23)31-10-4-2-9(3-5-10)15(27)22-7-12(26)21-6-11(20)25/h2-5,8,13,17,24H,6-7H2,1H3,(H2,20,25)(H,21,26)(H,22,27)(H,29,30)/t8-,13+,17-/m1/s1
InChIKeyQHJNNGXKHKJFRO-PIKFKHJASA-N
XLogP-1.44
TPSA188.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18633137) is (5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C(=O)NCC(=O)NCC(N)=O)cc3)S[C@H]12.
What is the InChIKey of (5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is QHJNNGXKHKJFRO-PIKFKHJASA-N. The full InChI is InChI=1S/C19H20N4O8S/c1-8(24)13-16(28)23-14(18(29)30)19(32-17(13)23)31-10-4-2-9(3-5-10)15(27)22-7-12(26)21-6-11(20)25/h2-5,8,13,17,24H,6-7H2,1H3,(H2,20,25)(H,21,26)(H,22,27)(H,29,30)/t8-,13+,17-/m1/s1.
What are the key properties of (5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 464.46 g/mol, XLogP of -1.44, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[4-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamoyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18633137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).