(3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C34H37ClN8O14S2 — CID 172974523

About (3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 172974523) has the molecular formula C34H37ClN8O14S2 and a molecular weight of 881.30 g/mol. Its IUPAC name is (3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 172974523
• Molecular Formula: C34H37ClN8O14S2
• Molecular Weight: 881.30 g/mol
• Exact Mass: 880.16
• IUPAC Name: (3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)C(=O)CCCCCNC(=O)C(=O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C34H37ClN8O14S2/c1-33(2,29(52)53)57-40-22(17-13-58-31(36)38-17)20(46)12-16-27(51)41-14-34(30(54)55,59-28(16)41)42-10-11-43(32(42)56)39-25(49)19(45)6-4-3-5-9-37-26(50)23(47)15-7-8-18(44)24(48)21(15)35/h7-8,13,16,28,44,48H,3-6,9-12,14H2,1-2H3,(H2,36,38)(H,37,50)(H,39,49)(H,52,53)(H,54,55)/b40-22-/t16-,28-,34-/m1/s1
• InChIKey: KVABRMYSROQLSX-VFPYWFGBSA-N
• XLogP: 0.54
• TPSA: 328.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.30
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The IUPAC name of (3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 172974523) is (3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

What is the SMILES notation for (3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The canonical SMILES for (3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)C(=O)CCCCCNC(=O)C(=O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The InChIKey is KVABRMYSROQLSX-VFPYWFGBSA-N. The full InChI is InChI=1S/C34H37ClN8O14S2/c1-33(2,29(52)53)57-40-22(17-13-58-31(36)38-17)20(46)12-16-27(51)41-14-34(30(54)55,59-28(16)41)42-10-11-43(32(42)56)39-25(49)19(45)6-4-3-5-9-37-26(50)23(47)15-7-8-18(44)24(48)21(15)35/h7-8,13,16,28,44,48H,3-6,9-12,14H2,1-2H3,(H2,36,38)(H,37,50)(H,39,49)(H,52,53)(H,54,55)/b40-22-/t16-,28-,34-/m1/s1.

What are the key properties of (3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

(3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 881.30 g/mol, XLogP of 0.54, 19 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 172974523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).