(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22881599) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)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,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	22881599
Molecular Formula	C21H31N5O5S
Molecular Weight	465.58 g/mol
Exact Mass	465.20
IUPAC Name	(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	[H]/N=C/N1CCCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)CC1
InChI	InChI=1S/C21H31N5O5S/c1-11-16-15(12(2)27)20(29)26(16)17(21(30)31)18(11)32-13-8-14(23-9-13)19(28)25-5-3-4-24(10-22)6-7-25/h10-16,22-23,27H,3-9H2,1-2H3,(H,30,31)/b22-10+/t11-,12-,13+,14+,15-,16-/m1/s1
InChIKey	AKBCGVSCHACFEQ-LPDODYQFSA-N
XLogP	-0.25
TPSA	137.27 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)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,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22881599) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)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,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)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,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C/N1CCCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)CC1.

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is AKBCGVSCHACFEQ-LPDODYQFSA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-11-16-15(12(2)27)20(29)26(16)17(21(30)31)18(11)32-13-8-14(23-9-13)19(28)25-5-3-4-24(10-22)6-7-25/h10-16,22-23,27H,3-9H2,1-2H3,(H,30,31)/b22-10+/t11-,12-,13+,14+,15-,16-/m1/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 465.58 g/mol, XLogP of -0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22881599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).