2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid

C130H156N29O39P3 — CID 159675275

IUPAC2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESCCCCP(=O)(O)CCC/C=C/c1ccc(OCc2cn(CCOc3cc(C(=O)Cc4cc(C(=O)NCc5cn(CCOCCCC(=O)[C@@H](CCCCNc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])Nc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])nn5)cc(C(=O)NCc5cn(CCOCCCC(=O)[C@@H](CCCCNc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])Nc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])nn5)c4)cc(OCCn4cc(COc5ccc(/C=C/CCCP(=O)(O)CC(CCC(=O)O)C(=O)O)cc5)nn4)c3OCCn3cc(COc4ccc(/C=C/CCCP(=O)(O)CCCC)cc4)nn3)nn2)cc1
InChIInChI=1S/C130H156N29O39P3/c1-3-5-65-199(185,186)67-17-7-10-22-91-29-40-108(41-30-91)196-87-101-84-149(144-139-101)55-62-193-124-74-96(75-125(127(124)195-64-57-151-86-103(141-146-151)89-198-110-42-31-92(32-43-110)23-11-8-18-68-200(187,188)66-6-4-2)194-63-56-150-85-102(140-145-150)88-197-109-44-33-93(34-45-109)24-12-9-19-69-201(189,190)90-95(130(167)168)35-50-126(163)164)123(162)72-94-70-97(128(165)133-80-99-82-147(142-137-99)53-60-191-58-20-27-121(160)115(135-113-48-38-106(154(173)174)78-119(113)158(181)182)25-13-15-51-131-111-46-36-104(152(169)170)76-117(111)156(177)178)73-98(71-94)129(166)134-81-100-83-148(143-138-100)54-61-192-59-21-28-122(161)116(136-114-49-39-107(155(175)176)79-120(114)159(183)184)26-14-16-52-132-112-47-37-105(153(171)172)77-118(112)157(179)180/h10-12,22-24,29-34,36-49,70-71,73-79,82-86,95,115-116,131-132,135-136H,3-9,13-21,25-28,35,50-69,72,80-81,87-90H2,1-2H3,(H,133,165)(H,134,166)(H,163,164)(H,167,168)(H,185,186)(H,187,188)(H,189,190)/b22-10+,23-11+,24-12+/t95?,115-,116-/m1/s1
InChIKeyFPZNNOIUPBNJPR-VGKFTKIUSA-N
MW2841.76 g/mol
LogP20.78
Rot. Bonds97

About 2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid

2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 159675275) has the molecular formula C130H156N29O39P3 and a molecular weight of 2841.76 g/mol. Its IUPAC name is 2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid
PubChem CID159675275
Molecular FormulaC130H156N29O39P3
Molecular Weight2841.76 g/mol
Exact Mass2840.03
IUPAC Name2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESCCCCP(=O)(O)CCC/C=C/c1ccc(OCc2cn(CCOc3cc(C(=O)Cc4cc(C(=O)NCc5cn(CCOCCCC(=O)[C@@H](CCCCNc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])Nc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])nn5)cc(C(=O)NCc5cn(CCOCCCC(=O)[C@@H](CCCCNc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])Nc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])nn5)c4)cc(OCCn4cc(COc5ccc(/C=C/CCCP(=O)(O)CC(CCC(=O)O)C(=O)O)cc5)nn4)c3OCCn3cc(COc4ccc(/C=C/CCCP(=O)(O)CCCC)cc4)nn3)nn2)cc1
InChIInChI=1S/C130H156N29O39P3/c1-3-5-65-199(185,186)67-17-7-10-22-91-29-40-108(41-30-91)196-87-101-84-149(144-139-101)55-62-193-124-74-96(75-125(127(124)195-64-57-151-86-103(141-146-151)89-198-110-42-31-92(32-43-110)23-11-8-18-68-200(187,188)66-6-4-2)194-63-56-150-85-102(140-145-150)88-197-109-44-33-93(34-45-109)24-12-9-19-69-201(189,190)90-95(130(167)168)35-50-126(163)164)123(162)72-94-70-97(128(165)133-80-99-82-147(142-137-99)53-60-191-58-20-27-121(160)115(135-113-48-38-106(154(173)174)78-119(113)158(181)182)25-13-15-51-131-111-46-36-104(152(169)170)76-117(111)156(177)178)73-98(71-94)129(166)134-81-100-83-148(143-138-100)54-61-192-59-21-28-122(161)116(136-114-49-39-107(155(175)176)79-120(114)159(183)184)26-14-16-52-132-112-47-37-105(153(171)172)77-118(112)157(179)180/h10-12,22-24,29-34,36-49,70-71,73-79,82-86,95,115-116,131-132,135-136H,3-9,13-21,25-28,35,50-69,72,80-81,87-90H2,1-2H3,(H,133,165)(H,134,166)(H,163,164)(H,167,168)(H,185,186)(H,187,188)(H,189,190)/b22-10+,23-11+,24-12+/t95?,115-,116-/m1/s1
InChIKeyFPZNNOIUPBNJPR-VGKFTKIUSA-N
XLogP20.78
TPSA916.54 Ų
H-Bond Donors11
H-Bond Acceptors53
Rotatable Bonds97
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002841.76
LogP ≤ 520.78
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid (CID 159675275) is 2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid is CCCCP(=O)(O)CCC/C=C/c1ccc(OCc2cn(CCOc3cc(C(=O)Cc4cc(C(=O)NCc5cn(CCOCCCC(=O)[C@@H](CCCCNc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])Nc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])nn5)cc(C(=O)NCc5cn(CCOCCCC(=O)[C@@H](CCCCNc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])Nc6ccc([N+](=O)[O-])cc6[N+](=O)[O-])nn5)c4)cc(OCCn4cc(COc5ccc(/C=C/CCCP(=O)(O)CC(CCC(=O)O)C(=O)O)cc5)nn4)c3OCCn3cc(COc4ccc(/C=C/CCCP(=O)(O)CCCC)cc4)nn3)nn2)cc1.
What is the InChIKey of 2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The InChIKey is FPZNNOIUPBNJPR-VGKFTKIUSA-N. The full InChI is InChI=1S/C130H156N29O39P3/c1-3-5-65-199(185,186)67-17-7-10-22-91-29-40-108(41-30-91)196-87-101-84-149(144-139-101)55-62-193-124-74-96(75-125(127(124)195-64-57-151-86-103(141-146-151)89-198-110-42-31-92(32-43-110)23-11-8-18-68-200(187,188)66-6-4-2)194-63-56-150-85-102(140-145-150)88-197-109-44-33-93(34-45-109)24-12-9-19-69-201(189,190)90-95(130(167)168)35-50-126(163)164)123(162)72-94-70-97(128(165)133-80-99-82-147(142-137-99)53-60-191-58-20-27-121(160)115(135-113-48-38-106(154(173)174)78-119(113)158(181)182)25-13-15-51-131-111-46-36-104(152(169)170)76-117(111)156(177)178)73-98(71-94)129(166)134-81-100-83-148(143-138-100)54-61-192-59-21-28-122(161)116(136-114-49-39-107(155(175)176)79-120(114)159(183)184)26-14-16-52-132-112-47-37-105(153(171)172)77-118(112)157(179)180/h10-12,22-24,29-34,36-49,70-71,73-79,82-86,95,115-116,131-132,135-136H,3-9,13-21,25-28,35,50-69,72,80-81,87-90H2,1-2H3,(H,133,165)(H,134,166)(H,163,164)(H,167,168)(H,185,186)(H,187,188)(H,189,190)/b22-10+,23-11+,24-12+/t95?,115-,116-/m1/s1.
What are the key properties of 2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 2841.76 g/mol, XLogP of 20.78, 97 rotatable bonds, 11 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(E)-5-[4-[[1-[2-[5-[2-[3,5-bis[[1-[2-[(5R)-5,9-bis(2,4-dinitroanilino)-4-oxononoxy]ethyl]triazol-4-yl]methylcarbamoyl]phenyl]acetyl]-2,3-bis[2-[4-[[4-[(E)-5-[butyl(hydroxy)phosphoryl]pent-1-enyl]phenoxy]methyl]triazol-1-yl]ethoxy]phenoxy]ethyl]triazol-4-yl]methoxy]phenyl]pent-4-enyl]-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 159675275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).