(7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H33ClN9O8S2+ — CID 91449064

About (7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91449064) has the molecular formula C28H33ClN9O8S2+ and a molecular weight of 723.21 g/mol. Its IUPAC name is (7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 91449064
• Molecular Formula: C28H33ClN9O8S2+
• Molecular Weight: 723.21 g/mol
• Exact Mass: 722.16
• IUPAC Name: (7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC[C@@H](N)CCn1c(N)cc2c1ccc[n+]2CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO[C@@H](C)C(=O)O)c3nc(N)sc3Cl)C2SC1
• InChI: InChI=1S/C28H32ClN9O8S2/c1-12(26(41)42)46-35-19(18-22(29)48-28(32)34-18)23(39)33-20-24(40)38-21(27(43)44)13(11-47-25(20)38)9-36-6-3-4-15-16(36)8-17(31)37(15)7-5-14(30)10-45-2/h3-4,6,8,12,14,20,25,31H,5,7,9-11,30H2,1-2H3,(H5,32,33,34,39,41,42,43,44)/p+1/t12-,14-,20+,25?/m0/s1
• InChIKey: CDUPYWZWLHVJPG-DTJBXJPVSA-O
• XLogP: 0.20
• TPSA: 254.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.21
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91449064) is (7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC[C@@H](N)CCn1c(N)cc2c1ccc[n+]2CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO[C@@H](C)C(=O)O)c3nc(N)sc3Cl)C2SC1.

What is the InChIKey of (7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CDUPYWZWLHVJPG-DTJBXJPVSA-O. The full InChI is InChI=1S/C28H32ClN9O8S2/c1-12(26(41)42)46-35-19(18-22(29)48-28(32)34-18)23(39)33-20-24(40)38-21(27(43)44)13(11-47-25(20)38)9-36-6-3-4-15-16(36)8-17(31)37(15)7-5-14(30)10-45-2/h3-4,6,8,12,14,20,25,31H,5,7,9-11,30H2,1-2H3,(H5,32,33,34,39,41,42,43,44)/p+1/t12-,14-,20+,25?/m0/s1.

What are the key properties of (7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 723.21 g/mol, XLogP of 0.20, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[[2-amino-1-[(3S)-3-amino-4-methoxybutyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91449064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).