(4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene

C22H31N5O5S2 — CID 88559501

IUPAC(4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C=O)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N(Cc4ccccc4N)C3)[C@H](C)[C@H]12
InChIInChI=1S/C22H31N5O5S2/c1-12-20-19(13(2)29)22(30)27(20)18(11-28)21(12)33-16-7-15(8-25-34(24,31)32)26(10-16)9-14-5-3-4-6-17(14)23/h3-6,11-13,15-16,19-20,25,29H,7-10,23H2,1-2H3,(H2,24,31,32)/t12-,13-,15+,16+,19-,20-/m1/s1
InChIKeyTXSHLBLCWRVOMC-OVSBLAMYSA-N
MW509.65 g/mol
LogP0.01
Rot. Bonds9

About (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene

(4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene (PubChem CID 88559501) has the molecular formula C22H31N5O5S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene.

Molecular Properties

Compound Name(4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene
PubChem CID88559501
Molecular FormulaC22H31N5O5S2
Molecular Weight509.65 g/mol
Exact Mass509.18
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C=O)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N(Cc4ccccc4N)C3)[C@H](C)[C@H]12
InChIInChI=1S/C22H31N5O5S2/c1-12-20-19(13(2)29)22(30)27(20)18(11-28)21(12)33-16-7-15(8-25-34(24,31)32)26(10-16)9-14-5-3-4-6-17(14)23/h3-6,11-13,15-16,19-20,25,29H,7-10,23H2,1-2H3,(H2,24,31,32)/t12-,13-,15+,16+,19-,20-/m1/s1
InChIKeyTXSHLBLCWRVOMC-OVSBLAMYSA-N
XLogP0.01
TPSA159.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene?
The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene (CID 88559501) is (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene.
What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene?
The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene is C[C@@H](O)[C@H]1C(=O)N2C(C=O)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N(Cc4ccccc4N)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene?
The InChIKey is TXSHLBLCWRVOMC-OVSBLAMYSA-N. The full InChI is InChI=1S/C22H31N5O5S2/c1-12-20-19(13(2)29)22(30)27(20)18(11-28)21(12)33-16-7-15(8-25-34(24,31)32)26(10-16)9-14-5-3-4-6-17(14)23/h3-6,11-13,15-16,19-20,25,29H,7-10,23H2,1-2H3,(H2,24,31,32)/t12-,13-,15+,16+,19-,20-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene?
(4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene has a molecular weight of 509.65 g/mol, XLogP of 0.01, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5S)-1-[(2-aminophenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2-formyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene is sourced from PubChem (CID 88559501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).