(2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C35H36N6O9S — CID 70527585

IUPAC(2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)N(C(=O)[C@@H]1CC(=O)CN1)c1ccc(-c2ccc(CN(C(=O)C(N)c3ccc(O)cc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C35H36N6O9S/c1-17(42)40(30(46)25-14-23(44)15-37-25)21-9-4-18(5-10-21)24-13-8-20(29(45)38-24)16-39(31(47)26(36)19-6-11-22(43)12-7-19)27-32(48)41-28(34(49)50)35(2,3)51-33(27)41/h4-13,25-28,33,37,43H,14-16,36H2,1-3H3,(H,38,45)(H,49,50)/t25-,26?,27+,28-,33+/m0/s1
InChIKeyRLQSYNFENLAFTN-TWJFTOOESA-N
MW716.77 g/mol
LogP1.10
Rot. Bonds9

About (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70527585) has the molecular formula C35H36N6O9S and a molecular weight of 716.77 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70527585
Molecular FormulaC35H36N6O9S
Molecular Weight716.77 g/mol
Exact Mass716.23
IUPAC Name(2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(=O)N(C(=O)[C@@H]1CC(=O)CN1)c1ccc(-c2ccc(CN(C(=O)C(N)c3ccc(O)cc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C35H36N6O9S/c1-17(42)40(30(46)25-14-23(44)15-37-25)21-9-4-18(5-10-21)24-13-8-20(29(45)38-24)16-39(31(47)26(36)19-6-11-22(43)12-7-19)27-32(48)41-28(34(49)50)35(2,3)51-33(27)41/h4-13,25-28,33,37,43H,14-16,36H2,1-3H3,(H,38,45)(H,49,50)/t25-,26?,27+,28-,33+/m0/s1
InChIKeyRLQSYNFENLAFTN-TWJFTOOESA-N
XLogP1.10
TPSA223.51 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.77
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70527585) is (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)N(C(=O)[C@@H]1CC(=O)CN1)c1ccc(-c2ccc(CN(C(=O)C(N)c3ccc(O)cc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is RLQSYNFENLAFTN-TWJFTOOESA-N. The full InChI is InChI=1S/C35H36N6O9S/c1-17(42)40(30(46)25-14-23(44)15-37-25)21-9-4-18(5-10-21)24-13-8-20(29(45)38-24)16-39(31(47)26(36)19-6-11-22(43)12-7-19)27-32(48)41-28(34(49)50)35(2,3)51-33(27)41/h4-13,25-28,33,37,43H,14-16,36H2,1-3H3,(H,38,45)(H,49,50)/t25-,26?,27+,28-,33+/m0/s1.
What are the key properties of (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 716.77 g/mol, XLogP of 1.10, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[6-[4-[acetyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70527585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).