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

C31H33ClN10O13S2 — CID 172963429

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

(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[4-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydrazinylideneacetyl]amino]propanoylamino]-2,3-dioxopiperazin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 172963429) has the molecular formula C31H33ClN10O13S2 and a molecular weight of 853.25 g/mol. Its IUPAC name is (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[4-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydrazinylideneacetyl]amino]propanoylamino]-2,3-dioxopiperazin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[4-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydrazinylideneacetyl]amino]propanoylamino]-2,3-dioxopiperazin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 172963429
• Molecular Formula: C31H33ClN10O13S2
• Molecular Weight: 853.25 g/mol
• Exact Mass: 852.14
• IUPAC Name: (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[4-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydrazinylideneacetyl]amino]propanoylamino]-2,3-dioxopiperazin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)CC1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)CCNC(=O)/C(=N\N)c4ccc(O)c(O)c4Cl)C(=O)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C31H33ClN10O13S2/c1-30(2,27(51)52)55-39-20(14-10-56-29(33)36-14)16(44)9-13-23(48)40-11-31(28(53)54,57-26(13)40)41-7-8-42(25(50)24(41)49)38-17(45)5-6-35-22(47)19(37-34)12-3-4-15(43)21(46)18(12)32/h3-4,10,13,26,43,46H,5-9,11,34H2,1-2H3,(H2,33,36)(H,35,47)(H,38,45)(H,51,52)(H,53,54)/b37-19-,39-20-/t13?,26-,31-/m1/s1
• InChIKey: GAZCNNOWKYNZQW-JYOHZXNWSA-N
• XLogP: -1.78
• TPSA: 350.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.25
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', '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)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[4-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydrazinylideneacetyl]amino]propanoylamino]-2,3-dioxopiperazin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The IUPAC name of (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[4-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydrazinylideneacetyl]amino]propanoylamino]-2,3-dioxopiperazin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 172963429) is (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[4-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydrazinylideneacetyl]amino]propanoylamino]-2,3-dioxopiperazin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

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

The canonical SMILES for (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[4-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydrazinylideneacetyl]amino]propanoylamino]-2,3-dioxopiperazin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC(C)(O/N=C(\C(=O)CC1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)CCNC(=O)/C(=N\N)c4ccc(O)c(O)c4Cl)C(=O)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.

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

The InChIKey is GAZCNNOWKYNZQW-JYOHZXNWSA-N. The full InChI is InChI=1S/C31H33ClN10O13S2/c1-30(2,27(51)52)55-39-20(14-10-56-29(33)36-14)16(44)9-13-23(48)40-11-31(28(53)54,57-26(13)40)41-7-8-42(25(50)24(41)49)38-17(45)5-6-35-22(47)19(37-34)12-3-4-15(43)21(46)18(12)32/h3-4,10,13,26,43,46H,5-9,11,34H2,1-2H3,(H2,33,36)(H,35,47)(H,38,45)(H,51,52)(H,53,54)/b37-19-,39-20-/t13?,26-,31-/m1/s1.

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

(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[4-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydrazinylideneacetyl]amino]propanoylamino]-2,3-dioxopiperazin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 853.25 g/mol, XLogP of -1.78, 15 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[4-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydrazinylideneacetyl]amino]propanoylamino]-2,3-dioxopiperazin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 172963429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).