(2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid

C96H98N24O18 — CID 58011161

IUPAC(2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid
SMILESCCN(C(=O)c1ccncc1)c1cncnc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5ncncc5N(CC)C(=O)c5ccncc5)C(=O)O)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5ncncc5N(CC)C(=O)c5ccncc5)C(=O)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O
InChIInChI=1S/C96H98N24O18/c1-4-112(88(121)66-25-34-97-35-26-66)79-55-100-60-106-82(79)109-73(91(124)125)52-63-13-19-69(20-14-63)118-85-76(10-7-31-103-85)115(94(118)130)40-43-133-46-48-136-58-72(138-51-50-135-45-42-117-78-12-9-33-105-87(78)120(96(117)132)71-23-17-65(18-24-71)54-75(93(128)129)111-84-81(57-102-62-108-84)114(6-3)90(123)68-29-38-99-39-30-68)59-137-49-47-134-44-41-116-77-11-8-32-104-86(77)119(95(116)131)70-21-15-64(16-22-70)53-74(92(126)127)110-83-80(56-101-61-107-83)113(5-2)89(122)67-27-36-98-37-28-67/h7-39,55-57,60-62,72-75H,4-6,40-54,58-59H2,1-3H3,(H,124,125)(H,126,127)(H,128,129)(H,100,106,109)(H,101,107,110)(H,102,108,111)/t73-,74-,75-/m0/s1
InChIKeyBCISPLQMVAYXPI-UCBZISERSA-N
MW1875.99 g/mol
LogP7.94
Rot. Bonds50

About (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid

(2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 58011161) has the molecular formula C96H98N24O18 and a molecular weight of 1875.99 g/mol. Its IUPAC name is (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid
PubChem CID58011161
Molecular FormulaC96H98N24O18
Molecular Weight1875.99 g/mol
Exact Mass1874.75
IUPAC Name(2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid
SMILESCCN(C(=O)c1ccncc1)c1cncnc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5ncncc5N(CC)C(=O)c5ccncc5)C(=O)O)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5ncncc5N(CC)C(=O)c5ccncc5)C(=O)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O
InChIInChI=1S/C96H98N24O18/c1-4-112(88(121)66-25-34-97-35-26-66)79-55-100-60-106-82(79)109-73(91(124)125)52-63-13-19-69(20-14-63)118-85-76(10-7-31-103-85)115(94(118)130)40-43-133-46-48-136-58-72(138-51-50-135-45-42-117-78-12-9-33-105-87(78)120(96(117)132)71-23-17-65(18-24-71)54-75(93(128)129)111-84-81(57-102-62-108-84)114(6-3)90(123)68-29-38-99-39-30-68)59-137-49-47-134-44-41-116-77-11-8-32-104-86(77)119(95(116)131)70-21-15-64(16-22-70)53-74(92(126)127)110-83-80(56-101-61-107-83)113(5-2)89(122)67-27-36-98-37-28-67/h7-39,55-57,60-62,72-75H,4-6,40-54,58-59H2,1-3H3,(H,124,125)(H,126,127)(H,128,129)(H,100,106,109)(H,101,107,110)(H,102,108,111)/t73-,74-,75-/m0/s1
InChIKeyBCISPLQMVAYXPI-UCBZISERSA-N
XLogP7.94
TPSA499.77 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds50
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001875.99
LogP ≤ 57.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid (CID 58011161) is (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid is CCN(C(=O)c1ccncc1)c1cncnc1N[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5ncncc5N(CC)C(=O)c5ccncc5)C(=O)O)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](Nc5ncncc5N(CC)C(=O)c5ccncc5)C(=O)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is BCISPLQMVAYXPI-UCBZISERSA-N. The full InChI is InChI=1S/C96H98N24O18/c1-4-112(88(121)66-25-34-97-35-26-66)79-55-100-60-106-82(79)109-73(91(124)125)52-63-13-19-69(20-14-63)118-85-76(10-7-31-103-85)115(94(118)130)40-43-133-46-48-136-58-72(138-51-50-135-45-42-117-78-12-9-33-105-87(78)120(96(117)132)71-23-17-65(18-24-71)54-75(93(128)129)111-84-81(57-102-62-108-84)114(6-3)90(123)68-29-38-99-39-30-68)59-137-49-47-134-44-41-116-77-11-8-32-104-86(77)119(95(116)131)70-21-15-64(16-22-70)53-74(92(126)127)110-83-80(56-101-61-107-83)113(5-2)89(122)67-27-36-98-37-28-67/h7-39,55-57,60-62,72-75H,4-6,40-54,58-59H2,1-3H3,(H,124,125)(H,126,127)(H,128,129)(H,100,106,109)(H,101,107,110)(H,102,108,111)/t73-,74-,75-/m0/s1.
What are the key properties of (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 1875.99 g/mol, XLogP of 7.94, 50 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 58011161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).