(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid

C98H131F3N8O39 — CID 170937390

About (2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid

(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid (PubChem CID 170937390) has the molecular formula C98H131F3N8O39 and a molecular weight of 2102.14 g/mol. Its IUPAC name is (2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
• PubChem CID: 170937390
• Molecular Formula: C98H131F3N8O39
• Molecular Weight: 2102.14 g/mol
• Exact Mass: 2100.85
• IUPAC Name: (2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
• SMILES: CCN(COCC(=O)[C@@]12O[C@H](c3cccc(F)c3)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCc2ccc(N3C(=O)C=CC3=O)cc2C(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1
• InChI: InChI=1S/C98H131F3N8O39/c1-4-108(59-143-58-75(112)98-76(146-92(148-98)62-6-5-7-63(99)49-62)53-67-68-52-70(100)69-51-65(110)18-21-95(69,2)97(68,101)74(111)54-96(67,98)3)94(130)144-57-60-8-13-73(145-93-87(124)85(122)86(123)88(147-93)91(128)129)72(48-60)107-78(114)19-22-102-77(113)14-10-61-9-11-64(109-82(118)15-16-83(109)119)50-66(61)89(125)105-56-81(117)104-55-80(116)103-23-25-132-27-29-134-31-33-136-35-37-138-39-41-140-43-45-142-47-46-141-44-42-139-40-38-137-36-34-135-32-30-133-28-26-131-24-20-79(115)106-71(90(126)127)12-17-84(120)121/h5-9,11,13,15-16,18,21,48-51,67-68,70-71,74,76,85-88,92-93,111,122-124H,4,10,12,14,17,19-20,22-47,52-59H2,1-3H3,(H,102,113)(H,103,116)(H,104,117)(H,105,125)(H,106,115)(H,107,114)(H,120,121)(H,126,127)(H,128,129)/t67-,68-,70-,71-,74-,76+,85-,86-,87+,88-,92+,93+,95-,96-,97-,98+/m0/s1
• InChIKey: NQHKOUWHSHNBJK-OPQLRULRSA-N
• XLogP: 0.87
• TPSA: 625.39 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 69
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2102.14
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid (CID 170937390) is (2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid is CCN(COCC(=O)[C@@]12O[C@H](c3cccc(F)c3)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCc2ccc(N3C(=O)C=CC3=O)cc2C(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)c1.

What is the InChIKey of (2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The InChIKey is NQHKOUWHSHNBJK-OPQLRULRSA-N. The full InChI is InChI=1S/C98H131F3N8O39/c1-4-108(59-143-58-75(112)98-76(146-92(148-98)62-6-5-7-63(99)49-62)53-67-68-52-70(100)69-51-65(110)18-21-95(69,2)97(68,101)74(111)54-96(67,98)3)94(130)144-57-60-8-13-73(145-93-87(124)85(122)86(123)88(147-93)91(128)129)72(48-60)107-78(114)19-22-102-77(113)14-10-61-9-11-64(109-82(118)15-16-83(109)119)50-66(61)89(125)105-56-81(117)104-55-80(116)103-23-25-132-27-29-134-31-33-136-35-37-138-39-41-140-43-45-142-47-46-141-44-42-139-40-38-137-36-34-135-32-30-133-28-26-131-24-20-79(115)106-71(90(126)127)12-17-84(120)121/h5-9,11,13,15-16,18,21,48-51,67-68,70-71,74,76,85-88,92-93,111,122-124H,4,10,12,14,17,19-20,22-47,52-59H2,1-3H3,(H,102,113)(H,103,116)(H,104,117)(H,105,125)(H,106,115)(H,107,114)(H,120,121)(H,126,127)(H,128,129)/t67-,68-,70-,71-,74-,76+,85-,86-,87+,88-,92+,93+,95-,96-,97-,98+/m0/s1.

What are the key properties of (2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid has a molecular weight of 2102.14 g/mol, XLogP of 0.87, 69 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid is sourced from PubChem (CID 170937390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).