(4R,5S,6S)-3-[(3S,5R)-5-[[4-(aminomethyl)naphthalen-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride

C26H32ClN3O4S — CID 70209985

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

(4R,5S,6S)-3-[(3S,5R)-5-[[4-(aminomethyl)naphthalen-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride (PubChem CID 70209985) has the molecular formula C26H32ClN3O4S and a molecular weight of 518.08 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5R)-5-[[4-(aminomethyl)naphthalen-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5R)-5-[[4-(aminomethyl)naphthalen-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
• PubChem CID: 70209985
• Molecular Formula: C26H32ClN3O4S
• Molecular Weight: 518.08 g/mol
• Exact Mass: 517.18
• IUPAC Name: (4R,5S,6S)-3-[(3S,5R)-5-[[4-(aminomethyl)naphthalen-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4ccc(CN)c5ccccc45)C3)[C@H](C)[C@H]12.Cl
• InChI: InChI=1S/C26H31N3O4S.ClH/c1-13-22-21(14(2)30)25(31)29(22)23(26(32)33)24(13)34-18-10-17(28-12-18)9-15-7-8-16(11-27)20-6-4-3-5-19(15)20;/h3-8,13-14,17-18,21-22,28,30H,9-12,27H2,1-2H3,(H,32,33);1H/t13-,14-,17-,18+,21-,22-;/m1./s1
• InChIKey: BLAPAOYUWHSNFR-BFYLEURZSA-N
• XLogP: 2.88
• TPSA: 115.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.08
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5R)-5-[[4-(aminomethyl)naphthalen-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride?

The IUPAC name of (4R,5S,6S)-3-[(3S,5R)-5-[[4-(aminomethyl)naphthalen-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride (CID 70209985) is (4R,5S,6S)-3-[(3S,5R)-5-[[4-(aminomethyl)naphthalen-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride.

What is the SMILES notation for (4R,5S,6S)-3-[(3S,5R)-5-[[4-(aminomethyl)naphthalen-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride?

The canonical SMILES for (4R,5S,6S)-3-[(3S,5R)-5-[[4-(aminomethyl)naphthalen-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4ccc(CN)c5ccccc45)C3)[C@H](C)[C@H]12.Cl.

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

The InChIKey is BLAPAOYUWHSNFR-BFYLEURZSA-N. The full InChI is InChI=1S/C26H31N3O4S.ClH/c1-13-22-21(14(2)30)25(31)29(22)23(26(32)33)24(13)34-18-10-17(28-12-18)9-15-7-8-16(11-27)20-6-4-3-5-19(15)20;/h3-8,13-14,17-18,21-22,28,30H,9-12,27H2,1-2H3,(H,32,33);1H/t13-,14-,17-,18+,21-,22-;/m1./s1.

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

(4R,5S,6S)-3-[(3S,5R)-5-[[4-(aminomethyl)naphthalen-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride has a molecular weight of 518.08 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5R)-5-[[4-(aminomethyl)naphthalen-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70209985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).