(6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H33ClN10O6S2 — CID 172973564

About (6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172973564) has the molecular formula C31H33ClN10O6S2 and a molecular weight of 741.26 g/mol. Its IUPAC name is (6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172973564
• Molecular Formula: C31H33ClN10O6S2
• Molecular Weight: 741.26 g/mol
• Exact Mass: 740.17
• IUPAC Name: (6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: [H]/N=C(\N)CCCc1ccc(NC(=O)Nc2c[n+](CC3=C(C(=O)[O-])N4C(=O)[C@@H](CC(=O)/C(=N\OC)c5nc(N)sc5Cl)[C@H]4SC3)ccc2N)cc1
• InChI: InChI=1S/C31H33ClN10O6S2/c1-48-40-23(24-26(32)50-30(36)39-24)21(43)11-18-27(44)42-25(29(45)46)16(14-49-28(18)42)12-41-10-9-19(33)20(13-41)38-31(47)37-17-7-5-15(6-8-17)3-2-4-22(34)35/h5-10,13,18,28,33H,2-4,11-12,14H2,1H3,(H8,34,35,36,37,38,39,45,46,47)/b40-23+/t18-,28-/m1/s1
• InChIKey: ZXRIBMGILBZZJM-WIYUQANSSA-N
• XLogP: 1.70
• TPSA: 258.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.26
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172973564) is (6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is [H]/N=C(\N)CCCc1ccc(NC(=O)Nc2c[n+](CC3=C(C(=O)[O-])N4C(=O)[C@@H](CC(=O)/C(=N\OC)c5nc(N)sc5Cl)[C@H]4SC3)ccc2N)cc1.

What is the InChIKey of (6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZXRIBMGILBZZJM-WIYUQANSSA-N. The full InChI is InChI=1S/C31H33ClN10O6S2/c1-48-40-23(24-26(32)50-30(36)39-24)21(43)11-18-27(44)42-25(29(45)46)16(14-49-28(18)42)12-41-10-9-19(33)20(13-41)38-31(47)37-17-7-5-15(6-8-17)3-2-4-22(34)35/h5-10,13,18,28,33H,2-4,11-12,14H2,1H3,(H8,34,35,36,37,38,39,45,46,47)/b40-23+/t18-,28-/m1/s1.

What are the key properties of (6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 741.26 g/mol, XLogP of 1.70, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[4-amino-3-[[4-(4-amino-4-iminobutyl)phenyl]carbamoylamino]pyridin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172973564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).