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

C21H31N9O5S — CID 155613624

IUPAC(4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)[C@@H](N)Cn1cnnn1)[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/C21H31N9O5S/c1-9-15-14(10(2)25-18(31)12(22)7-29-8-24-26-27-29)20(33)30(15)16(21(34)35)17(9)36-11-5-13(23-6-11)19(32)28(3)4/h8-15,23H,5-7,22H2,1-4H3,(H,25,31)(H,34,35)/t9-,10-,11+,12+,13+,14-,15-/m1/s1
InChIKeyWCHSPCQBFFONKG-UBRSESRLSA-N
MW521.60 g/mol
LogP-2.17
Rot. Bonds9

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

(4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155613624) has the molecular formula C21H31N9O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155613624
Molecular FormulaC21H31N9O5S
Molecular Weight521.60 g/mol
Exact Mass521.22
IUPAC Name(4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)[C@@H](N)Cn1cnnn1)[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/C21H31N9O5S/c1-9-15-14(10(2)25-18(31)12(22)7-29-8-24-26-27-29)20(33)30(15)16(21(34)35)17(9)36-11-5-13(23-6-11)19(32)28(3)4/h8-15,23H,5-7,22H2,1-4H3,(H,25,31)(H,34,35)/t9-,10-,11+,12+,13+,14-,15-/m1/s1
InChIKeyWCHSPCQBFFONKG-UBRSESRLSA-N
XLogP-2.17
TPSA188.67 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 5-2.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517584
(4R,5R,6R)-6-[(1R)-1-acetamidoethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117882
(4R,5S,6R)-6-[1-[[2-(dimethylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349031
(4R,5S,6R)-6-[(1R)-1-(carboxymethylamino)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517539
(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2R,4R)-4-aminopyrrolidine-2-carbonyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155118128
(4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155118280
(4R,5S,6R)-6-[(1R)-1-[(3-amino-2,2-difluoropropanoyl)amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517541
(4R,5S,6R)-3-[(3S,5S)-5-[(2R,4S)-4-amino-2-methylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155118351
(4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517479
(4R,5S,6R)-3-[(3S,5S)-5-[(2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170348850
(4R,5S,6R)-3-[(3S,5S)-5-[4-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349235
(4R,5S,6R)-6-[1-[[(1S,3R)-3-aminocyclopentanecarbonyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349176

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155613624) is (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](NC(=O)[C@@H](N)Cn1cnnn1)[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)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is WCHSPCQBFFONKG-UBRSESRLSA-N. The full InChI is InChI=1S/C21H31N9O5S/c1-9-15-14(10(2)25-18(31)12(22)7-29-8-24-26-27-29)20(33)30(15)16(21(34)35)17(9)36-11-5-13(23-6-11)19(32)28(3)4/h8-15,23H,5-7,22H2,1-4H3,(H,25,31)(H,34,35)/t9-,10-,11+,12+,13+,14-,15-/m1/s1.
What are the key properties of (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 521.60 g/mol, XLogP of -2.17, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155613624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).