(7R)-3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C107H123ClN36O33S8 — CID 172947903

About (7R)-3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(7R)-3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172947903) has the molecular formula C107H123ClN36O33S8 and a molecular weight of 2733.37 g/mol. Its IUPAC name is (7R)-3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (7R)-3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172947903
• Molecular Formula: C107H123ClN36O33S8
• Molecular Weight: 2733.37 g/mol
• Exact Mass: 2730.65
• IUPAC Name: (7R)-3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3cnc(N)c(CC(=O)CN)c3N)CSC12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3cnc(N)c(NC(=O)CCCN)c3N)CSC12)c1nc(N)sc1Cl)C(=O)O.CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cnc(N)c(NC(=O)CCN)c3)CSC12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cnc(N)c(NC/C=C/C(=O)CO)c3)CSC12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C28H33ClN10O8S2.C27H31N9O8S2.C27H30N8O9S2.C25H29N9O8S2/c1-28(2,26(45)46)47-37-16(17-20(29)49-27(33)36-17)14(40)9-13-23(42)39-19(25(43)44)12(10-48-24(13)39)5-4-8-38-11-34-21(31)18(22(38)32)35-15(41)6-3-7-30;1-27(2,25(42)43)44-34-18(16-10-46-26(31)33-16)17(38)7-15-22(39)36-19(24(40)41)12(9-45-23(15)36)4-3-5-35-11-32-20(29)14(21(35)30)6-13(37)8-28;1-27(2,25(42)43)44-33-19(17-11-46-26(29)32-17)18(38)6-15-22(39)35-20(24(40)41)13(10-45-23(15)35)7-34-8-16(21(28)31-12-34)30-5-3-4-14(37)9-36;1-25(2,23(40)41)42-32-17(14-9-44-24(28)31-14)15(35)5-12-20(37)34-18(22(38)39)11(8-43-21(12)34)6-33-7-13(19(27)29-10-33)30-16(36)3-4-26/h4-5,11,13,24H,3,6-10,30H2,1-2H3,(H8,31,32,33,35,36,37,40,41,43,44,45,46);3-4,10-11,15,23H,5-9,28H2,1-2H3,(H7,29,30,31,33,40,41,42,43);3-4,8,11-12,15,23,28,30,36H,5-7,9-10H2,1-2H3,(H4,29,32,40,41,42,43);7,9-10,12,21,27H,3-6,8,26H2,1-2H3,(H5,28,30,31,36,38,39,40,41)/b5-4+;4-3+,34-18-;4-3+,33-19-;32-17-/t13-,24?;2*15-,23?;12-,21?/m1111/s1
• InChIKey: ANTSEGOJUDFZEN-QSZANRHGSA-N
• XLogP: -6.43
• TPSA: 1127.10 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 63
• Rotatable Bonds: 57
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2733.37
LogP ≤ 5	-6.43
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	63

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (7R)-3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172947903) is (7R)-3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (7R)-3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (7R)-3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3cnc(N)c(CC(=O)CN)c3N)CSC12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3cnc(N)c(NC(=O)CCCN)c3N)CSC12)c1nc(N)sc1Cl)C(=O)O.CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cnc(N)c(NC(=O)CCN)c3)CSC12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cnc(N)c(NC/C=C/C(=O)CO)c3)CSC12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (7R)-3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ANTSEGOJUDFZEN-QSZANRHGSA-N. The full InChI is InChI=1S/C28H33ClN10O8S2.C27H31N9O8S2.C27H30N8O9S2.C25H29N9O8S2/c1-28(2,26(45)46)47-37-16(17-20(29)49-27(33)36-17)14(40)9-13-23(42)39-19(25(43)44)12(10-48-24(13)39)5-4-8-38-11-34-21(31)18(22(38)32)35-15(41)6-3-7-30;1-27(2,25(42)43)44-34-18(16-10-46-26(31)33-16)17(38)7-15-22(39)36-19(24(40)41)12(9-45-23(15)36)4-3-5-35-11-32-20(29)14(21(35)30)6-13(37)8-28;1-27(2,25(42)43)44-33-19(17-11-46-26(29)32-17)18(38)6-15-22(39)35-20(24(40)41)13(10-45-23(15)35)7-34-8-16(21(28)31-12-34)30-5-3-4-14(37)9-36;1-25(2,23(40)41)42-32-17(14-9-44-24(28)31-14)15(35)5-12-20(37)34-18(22(38)39)11(8-43-21(12)34)6-33-7-13(19(27)29-10-33)30-16(36)3-4-26/h4-5,11,13,24H,3,6-10,30H2,1-2H3,(H8,31,32,33,35,36,37,40,41,43,44,45,46);3-4,10-11,15,23H,5-9,28H2,1-2H3,(H7,29,30,31,33,40,41,42,43);3-4,8,11-12,15,23,28,30,36H,5-7,9-10H2,1-2H3,(H4,29,32,40,41,42,43);7,9-10,12,21,27H,3-6,8,26H2,1-2H3,(H5,28,30,31,36,38,39,40,41)/b5-4+;4-3+,34-18-;4-3+,33-19-;32-17-/t13-,24?;2*15-,23?;12-,21?/m1111/s1.

What are the key properties of (7R)-3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(7R)-3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 2733.37 g/mol, XLogP of -6.43, 57 rotatable bonds, 21 hydrogen bond donors, and 63 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(4-aminobutanoylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-3-[[4-amino-5-[[(E)-5-hydroxy-4-oxopent-2-enyl]amino]pyrimidin-1-ium-1-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-amino-2-oxopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172947903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).