(6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid

C52H43N7O15S2 — CID 126590770

IUPAC(6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
SMILESCC(=O)OCOc1ccc2c(c1)Cc1cc(OCC3=C(C(=O)O)N4C(=O)C(NC(=O)Cc5ccccc5)[C@H]4SC34CC4)ccc1C21OC(=O)c2cc(NC(=S)NCCNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C52H43N7O15S2/c1-27(60)72-26-73-36-9-12-39-30(22-36)18-29-21-35(71-25-41-44(48(64)65)57-46(63)43(47(57)76-51(41)13-14-51)56-42(61)17-28-5-3-2-4-6-28)8-11-38(29)52(39)40-10-7-32(23-37(40)49(66)74-52)55-50(75)54-16-15-53-45(62)31-19-33(58(67)68)24-34(20-31)59(69)70/h2-12,19-24,43,47H,13-18,25-26H2,1H3,(H,53,62)(H,56,61)(H,64,65)(H2,54,55,75)/t43?,47-,52?/m1/s1
InChIKeyVQYINEUUGRSKKE-LCHDLUCLSA-N
MW1070.08 g/mol
LogP5.38
Rot. Bonds17

About (6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid

(6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid (PubChem CID 126590770) has the molecular formula C52H43N7O15S2 and a molecular weight of 1070.08 g/mol. Its IUPAC name is (6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
PubChem CID126590770
Molecular FormulaC52H43N7O15S2
Molecular Weight1070.08 g/mol
Exact Mass1069.23
IUPAC Name(6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
SMILESCC(=O)OCOc1ccc2c(c1)Cc1cc(OCC3=C(C(=O)O)N4C(=O)C(NC(=O)Cc5ccccc5)[C@H]4SC34CC4)ccc1C21OC(=O)c2cc(NC(=S)NCCNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C52H43N7O15S2/c1-27(60)72-26-73-36-9-12-39-30(22-36)18-29-21-35(71-25-41-44(48(64)65)57-46(63)43(47(57)76-51(41)13-14-51)56-42(61)17-28-5-3-2-4-6-28)8-11-38(29)52(39)40-10-7-32(23-37(40)49(66)74-52)55-50(75)54-16-15-53-45(62)31-19-33(58(67)68)24-34(20-31)59(69)70/h2-12,19-24,43,47H,13-18,25-26H2,1H3,(H,53,62)(H,56,61)(H,64,65)(H2,54,55,75)/t43?,47-,52?/m1/s1
InChIKeyVQYINEUUGRSKKE-LCHDLUCLSA-N
XLogP5.38
TPSA297.21 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.08
LogP ≤ 55.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid with MolForge

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Related Compounds

(6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
CID 139372185
(6R,7R)-3-[[4-[[6-hydroxy-9-(4-methoxy-2-methylphenyl)-6H-xanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
CID 139372184
(6S,7S)-3-[[4-(acetyloxymethyl)phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 155349422
3-[[6'-[[2-carboxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11389077
3-[(6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11787447
3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
CID 175610854
(6R,7R)-3-[[4-[[9-[4-[2-[4-[[(3,5-dinitrobenzoyl)amino]methyl]-4H-triazol-1-ium-1-yl]ethoxy]-2-methylphenyl]-6-oxoxanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-(2-oxo-3-phenylpropyl)spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid;(6R,7S)-3-[[4-[[9-[4-[4-(3,5-dinitrophenyl)-4-oxobutoxy]-2-methylphenyl]-6-oxoxanthen-3-yl]oxymethyl]phenoxy]methyl]-7-methoxy-8-oxo-7-(2-oxo-3-phenylpropyl)spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid;(6R,7R)-3-[[4-[[9-[4-[4-(3,5-dinitrophenyl)-4-oxobutoxy]-2-methylphenyl]-6-oxoxanthen-3-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-(2-oxo-3-phenylpropyl)spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
CID 160726659
(6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 92906636
(6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-(2-aminoethoxy)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22805726
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265891
(6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70542433
(4-nitrophenyl)methyl (6S)-3-morpholin-4-yl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54116311

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid (CID 126590770) is (6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid is CC(=O)OCOc1ccc2c(c1)Cc1cc(OCC3=C(C(=O)O)N4C(=O)C(NC(=O)Cc5ccccc5)[C@H]4SC34CC4)ccc1C21OC(=O)c2cc(NC(=S)NCCNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc21.
What is the InChIKey of (6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is VQYINEUUGRSKKE-LCHDLUCLSA-N. The full InChI is InChI=1S/C52H43N7O15S2/c1-27(60)72-26-73-36-9-12-39-30(22-36)18-29-21-35(71-25-41-44(48(64)65)57-46(63)43(47(57)76-51(41)13-14-51)56-42(61)17-28-5-3-2-4-6-28)8-11-38(29)52(39)40-10-7-32(23-37(40)49(66)74-52)55-50(75)54-16-15-53-45(62)31-19-33(58(67)68)24-34(20-31)59(69)70/h2-12,19-24,43,47H,13-18,25-26H2,1H3,(H,53,62)(H,56,61)(H,64,65)(H2,54,55,75)/t43?,47-,52?/m1/s1.
What are the key properties of (6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?
(6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 1070.08 g/mol, XLogP of 5.38, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[[7'-(acetyloxymethoxy)-5-[2-[(3,5-dinitrobenzoyl)amino]ethylcarbamothioylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 126590770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).