2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid

C76H74F2N6O28 — CID 140905033

IUPAC2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid
SMILESCOc1ccc(N(C)CC(=O)O)c(O[C@@H]2CCC[C@@H]2Oc2cc([N+](=O)[O-])c(COc3cc4c(cc3F)C3(OC(=O)c5cc(C(=O)O)ccc53)c3cc(F)c(OCc5cc(N(C)CC(=O)O)c(O[C@H]6CCC[C@H]6Oc6cc(OC)ccc6N(CC(=O)O)CC(=O)O)cc5[N+](=O)[O-])cc3C4(C)C)cc2N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C76H74F2N6O28/c1-75(2)45-26-61(106-36-39-20-55(80(4)31-68(87)88)65(28-53(39)83(100)101)110-59-11-8-10-58(59)109-64-23-42(105-6)15-18-52(64)81(32-69(89)90)33-70(91)92)49(77)24-47(45)76(44-16-13-38(73(97)98)19-43(44)74(99)112-76)48-25-50(78)62(27-46(48)75)107-37-40-21-56(82(34-71(93)94)35-72(95)96)66(29-54(40)84(102)103)111-60-12-7-9-57(60)108-63-22-41(104-5)14-17-51(63)79(3)30-67(85)86/h13-29,57-60H,7-12,30-37H2,1-6H3,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)/t57-,58-,59+,60+,76?/m1/s1
InChIKeyQSSXOIPMWFYBBW-ISVPBVKDSA-N
MW1557.44 g/mol
LogP9.51
Rot. Bonds35

About 2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid

2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid (PubChem CID 140905033) has the molecular formula C76H74F2N6O28 and a molecular weight of 1557.44 g/mol. Its IUPAC name is 2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid.

Molecular Properties

Compound Name2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid
PubChem CID140905033
Molecular FormulaC76H74F2N6O28
Molecular Weight1557.44 g/mol
Exact Mass1556.45
IUPAC Name2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid
SMILESCOc1ccc(N(C)CC(=O)O)c(O[C@@H]2CCC[C@@H]2Oc2cc([N+](=O)[O-])c(COc3cc4c(cc3F)C3(OC(=O)c5cc(C(=O)O)ccc53)c3cc(F)c(OCc5cc(N(C)CC(=O)O)c(O[C@H]6CCC[C@H]6Oc6cc(OC)ccc6N(CC(=O)O)CC(=O)O)cc5[N+](=O)[O-])cc3C4(C)C)cc2N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C76H74F2N6O28/c1-75(2)45-26-61(106-36-39-20-55(80(4)31-68(87)88)65(28-53(39)83(100)101)110-59-11-8-10-58(59)109-64-23-42(105-6)15-18-52(64)81(32-69(89)90)33-70(91)92)49(77)24-47(45)76(44-16-13-38(73(97)98)19-43(44)74(99)112-76)48-25-50(78)62(27-46(48)75)107-37-40-21-56(82(34-71(93)94)35-72(95)96)66(29-54(40)84(102)103)111-60-12-7-9-57(60)108-63-22-41(104-5)14-17-51(63)79(3)30-67(85)86/h13-29,57-60H,7-12,30-37H2,1-6H3,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)/t57-,58-,59+,60+,76?/m1/s1
InChIKeyQSSXOIPMWFYBBW-ISVPBVKDSA-N
XLogP9.51
TPSA460.48 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001557.44
LogP ≤ 59.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid?
The IUPAC name of 2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid (CID 140905033) is 2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid.
What is the SMILES notation for 2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid?
The canonical SMILES for 2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid is COc1ccc(N(C)CC(=O)O)c(O[C@@H]2CCC[C@@H]2Oc2cc([N+](=O)[O-])c(COc3cc4c(cc3F)C3(OC(=O)c5cc(C(=O)O)ccc53)c3cc(F)c(OCc5cc(N(C)CC(=O)O)c(O[C@H]6CCC[C@H]6Oc6cc(OC)ccc6N(CC(=O)O)CC(=O)O)cc5[N+](=O)[O-])cc3C4(C)C)cc2N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid?
The InChIKey is QSSXOIPMWFYBBW-ISVPBVKDSA-N. The full InChI is InChI=1S/C76H74F2N6O28/c1-75(2)45-26-61(106-36-39-20-55(80(4)31-68(87)88)65(28-53(39)83(100)101)110-59-11-8-10-58(59)109-64-23-42(105-6)15-18-52(64)81(32-69(89)90)33-70(91)92)49(77)24-47(45)76(44-16-13-38(73(97)98)19-43(44)74(99)112-76)48-25-50(78)62(27-46(48)75)107-37-40-21-56(82(34-71(93)94)35-72(95)96)66(29-54(40)84(102)103)111-60-12-7-9-57(60)108-63-22-41(104-5)14-17-51(63)79(3)30-67(85)86/h13-29,57-60H,7-12,30-37H2,1-6H3,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)/t57-,58-,59+,60+,76?/m1/s1.
What are the key properties of 2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid?
2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid has a molecular weight of 1557.44 g/mol, XLogP of 9.51, 35 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[[5-[bis(carboxymethyl)amino]-4-[(1S,2R)-2-[2-[carboxymethyl(methyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-2-nitrophenyl]methoxy]-7'-[[4-[(1S,2R)-2-[2-[bis(carboxymethyl)amino]-5-methoxyphenoxy]cyclopentyl]oxy-5-[carboxymethyl(methyl)amino]-2-nitrophenyl]methoxy]-3',6'-difluoro-9',9'-dimethyl-3-oxospiro[2-benzofuran-1,10'-anthracene]-5-carboxylic acid is sourced from PubChem (CID 140905033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).