(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C24H30N8O5S2 — CID 155118030

IUPAC(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)Cn1nnnc1-c1cccs1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C24H30N8O5S2/c1-11-18-17(12(2)26-16(33)10-31-21(27-28-29-31)15-6-5-7-38-15)23(35)32(18)19(24(36)37)20(11)39-13-8-14(25-9-13)22(34)30(3)4/h5-7,11-14,17-18,25H,8-10H2,1-4H3,(H,26,33)(H,36,37)/t11-,12-,13+,14+,17-,18-/m1/s1
InChIKeyNNDGXTQTKFINJC-SUFLJWRBSA-N
MW574.69 g/mol
LogP0.23
Rot. Bonds9

About (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155118030) has the molecular formula C24H30N8O5S2 and a molecular weight of 574.69 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155118030
Molecular FormulaC24H30N8O5S2
Molecular Weight574.69 g/mol
Exact Mass574.18
IUPAC Name(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)Cn1nnnc1-c1cccs1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C24H30N8O5S2/c1-11-18-17(12(2)26-16(33)10-31-21(27-28-29-31)15-6-5-7-38-15)23(35)32(18)19(24(36)37)20(11)39-13-8-14(25-9-13)22(34)30(3)4/h5-7,11-14,17-18,25H,8-10H2,1-4H3,(H,26,33)(H,36,37)/t11-,12-,13+,14+,17-,18-/m1/s1
InChIKeyNNDGXTQTKFINJC-SUFLJWRBSA-N
XLogP0.23
TPSA162.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-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 (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155118030) is (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](NC(=O)Cn1nnnc1-c1cccs1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NNDGXTQTKFINJC-SUFLJWRBSA-N. The full InChI is InChI=1S/C24H30N8O5S2/c1-11-18-17(12(2)26-16(33)10-31-21(27-28-29-31)15-6-5-7-38-15)23(35)32(18)19(24(36)37)20(11)39-13-8-14(25-9-13)22(34)30(3)4/h5-7,11-14,17-18,25H,8-10H2,1-4H3,(H,26,33)(H,36,37)/t11-,12-,13+,14+,17-,18-/m1/s1.
What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 574.69 g/mol, XLogP of 0.23, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(5-thiophen-2-yltetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155118030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).