(4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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

C22H30FN9O5S — CID 170349064

IUPAC(4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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
SMILESCC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC(N)C(F)C4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C22H30FN9O5S/c1-9-17-16(10(2)27-15(33)7-31-8-26-28-29-31)21(35)32(17)18(22(36)37)19(9)38-11-3-14(25-4-11)20(34)30-5-12(23)13(24)6-30/h8-14,16-17,25H,3-7,24H2,1-2H3,(H,27,33)(H,36,37)/t9-,10?,11+,12?,13?,14+,16-,17-/m1/s1
InChIKeyMEUFUHVNBQVRBT-JCFQUFPPSA-N
MW551.61 g/mol
LogP-2.08
Rot. Bonds8

About (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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

(4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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 (PubChem CID 170349064) has the molecular formula C22H30FN9O5S and a molecular weight of 551.61 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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.

Molecular Properties

Compound Name(4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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
PubChem CID170349064
Molecular FormulaC22H30FN9O5S
Molecular Weight551.61 g/mol
Exact Mass551.21
IUPAC Name(4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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
SMILESCC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC(N)C(F)C4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C22H30FN9O5S/c1-9-17-16(10(2)27-15(33)7-31-8-26-28-29-31)21(35)32(17)18(22(36)37)19(9)38-11-3-14(25-4-11)20(34)30-5-12(23)13(24)6-30/h8-14,16-17,25H,3-7,24H2,1-2H3,(H,27,33)(H,36,37)/t9-,10?,11+,12?,13?,14+,16-,17-/m1/s1
InChIKeyMEUFUHVNBQVRBT-JCFQUFPPSA-N
XLogP-2.08
TPSA188.67 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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 with MolForge

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Related Compounds

(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,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163603267
(5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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 155118139
(4R,5S,6R)-3-[5-[4-(3-aminoazetidin-1-yl)piperidine-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 155118049
(4R,5S,6R)-3-[(3S,5S)-5-[4-(3-aminopropanoyl)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 170349266
(4R,5S,6R)-3-[(3S,5S)-5-[(3S,4R)-3-(2-amino-2-iminoethyl)-4-hydroxypyrrolidine-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 158017598
(4R,5S,6R)-3-[5-[(3R)-3-(aminomethyl)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 155118323
(4R,5R,6R)-3-[(3S,5S)-5-[(3S)-3-(aminomethyl)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 155117576
(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-[4-(2-hydroxyethyl)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 170348946
(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-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 155117561
(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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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?
The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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 170349064) is (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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.
What is the SMILES notation for (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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?
The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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 is CC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC(N)C(F)C4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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?
The InChIKey is MEUFUHVNBQVRBT-JCFQUFPPSA-N. The full InChI is InChI=1S/C22H30FN9O5S/c1-9-17-16(10(2)27-15(33)7-31-8-26-28-29-31)21(35)32(17)18(22(36)37)19(9)38-11-3-14(25-4-11)20(34)30-5-12(23)13(24)6-30/h8-14,16-17,25H,3-7,24H2,1-2H3,(H,27,33)(H,36,37)/t9-,10?,11+,12?,13?,14+,16-,17-/m1/s1.
What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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?
(4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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 has a molecular weight of 551.61 g/mol, XLogP of -2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-4-fluoropyrrolidine-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 is sourced from PubChem (CID 170349064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).