(2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-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-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid

C108H125N27O18 — CID 58011156

IUPAC(2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-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-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)c2ccncc2)c(N[C@@H](Cc2ccc(-n3c(=O)n(CCOCCOCC(COCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6N(CC)C(=O)c6ccncc6)C(=O)O)cc5)c5ncccc54)OCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6N(CC)C(=O)c6ccncc6)C(=O)O)cc5)c5ncccc54)c4cccnc43)cc2)C(=O)O)n1
InChIInChI=1S/C108H125N27O18/c1-10-124(11-2)103-115-67-88(127(16-7)97(136)75-37-46-109-47-38-75)91(121-103)118-82(100(139)140)64-72-25-31-78(32-26-72)133-94-85(22-19-43-112-94)130(106(133)145)52-55-148-58-60-151-70-81(153-63-62-150-57-54-132-87-24-21-45-114-96(87)135(108(132)147)80-35-29-74(30-36-80)66-84(102(143)144)120-93-90(69-117-105(123-93)126(14-5)15-6)129(18-9)99(138)77-41-50-111-51-42-77)71-152-61-59-149-56-53-131-86-23-20-44-113-95(86)134(107(131)146)79-33-27-73(28-34-79)65-83(101(141)142)119-92-89(68-116-104(122-92)125(12-3)13-4)128(17-8)98(137)76-39-48-110-49-40-76/h19-51,67-69,81-84H,10-18,52-66,70-71H2,1-9H3,(H,139,140)(H,141,142)(H,143,144)(H,115,118,121)(H,116,119,122)(H,117,120,123)/t82-,83-,84-/m0/s1
InChIKeyBFXMTXBDROQYLS-WIRHYMITSA-N
MW2089.36 g/mol
LogP10.47
Rot. Bonds59

About (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-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-[[2-(diethylamino)-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-[[2-(diethylamino)-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-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 58011156) has the molecular formula C108H125N27O18 and a molecular weight of 2089.36 g/mol. Its IUPAC name is (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-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-[[2-(diethylamino)-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-[[2-(diethylamino)-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-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid
PubChem CID58011156
Molecular FormulaC108H125N27O18
Molecular Weight2089.36 g/mol
Exact Mass2087.97
IUPAC Name(2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-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-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)c2ccncc2)c(N[C@@H](Cc2ccc(-n3c(=O)n(CCOCCOCC(COCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6N(CC)C(=O)c6ccncc6)C(=O)O)cc5)c5ncccc54)OCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6N(CC)C(=O)c6ccncc6)C(=O)O)cc5)c5ncccc54)c4cccnc43)cc2)C(=O)O)n1
InChIInChI=1S/C108H125N27O18/c1-10-124(11-2)103-115-67-88(127(16-7)97(136)75-37-46-109-47-38-75)91(121-103)118-82(100(139)140)64-72-25-31-78(32-26-72)133-94-85(22-19-43-112-94)130(106(133)145)52-55-148-58-60-151-70-81(153-63-62-150-57-54-132-87-24-21-45-114-96(87)135(108(132)147)80-35-29-74(30-36-80)66-84(102(143)144)120-93-90(69-117-105(123-93)126(14-5)15-6)129(18-9)99(138)77-41-50-111-51-42-77)71-152-61-59-149-56-53-131-86-23-20-44-113-95(86)134(107(131)146)79-33-27-73(28-34-79)65-83(101(141)142)119-92-89(68-116-104(122-92)125(12-3)13-4)128(17-8)98(137)76-39-48-110-49-40-76/h19-51,67-69,81-84H,10-18,52-66,70-71H2,1-9H3,(H,139,140)(H,141,142)(H,143,144)(H,115,118,121)(H,116,119,122)(H,117,120,123)/t82-,83-,84-/m0/s1
InChIKeyBFXMTXBDROQYLS-WIRHYMITSA-N
XLogP10.47
TPSA509.49 Ų
H-Bond Donors6
H-Bond Acceptors39
Rotatable Bonds59
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002089.36
LogP ≤ 510.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1039

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-[[2-(diethylamino)-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-[[2-(diethylamino)-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-[[2-(diethylamino)-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-[[2-(diethylamino)-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-[[2-(diethylamino)-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-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid (CID 58011156) is (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-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-[[2-(diethylamino)-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-[[2-(diethylamino)-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-[[2-(diethylamino)-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-[[2-(diethylamino)-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-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid is CCN(CC)c1ncc(N(CC)C(=O)c2ccncc2)c(N[C@@H](Cc2ccc(-n3c(=O)n(CCOCCOCC(COCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6N(CC)C(=O)c6ccncc6)C(=O)O)cc5)c5ncccc54)OCCOCCn4c(=O)n(-c5ccc(C[C@H](Nc6nc(N(CC)CC)ncc6N(CC)C(=O)c6ccncc6)C(=O)O)cc5)c5ncccc54)c4cccnc43)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-3-[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[2-(diethylamino)-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-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is BFXMTXBDROQYLS-WIRHYMITSA-N. The full InChI is InChI=1S/C108H125N27O18/c1-10-124(11-2)103-115-67-88(127(16-7)97(136)75-37-46-109-47-38-75)91(121-103)118-82(100(139)140)64-72-25-31-78(32-26-72)133-94-85(22-19-43-112-94)130(106(133)145)52-55-148-58-60-151-70-81(153-63-62-150-57-54-132-87-24-21-45-114-96(87)135(108(132)147)80-35-29-74(30-36-80)66-84(102(143)144)120-93-90(69-117-105(123-93)126(14-5)15-6)129(18-9)99(138)77-41-50-111-51-42-77)71-152-61-59-149-56-53-131-86-23-20-44-113-95(86)134(107(131)146)79-33-27-73(28-34-79)65-83(101(141)142)119-92-89(68-116-104(122-92)125(12-3)13-4)128(17-8)98(137)76-39-48-110-49-40-76/h19-51,67-69,81-84H,10-18,52-66,70-71H2,1-9H3,(H,139,140)(H,141,142)(H,143,144)(H,115,118,121)(H,116,119,122)(H,117,120,123)/t82-,83-,84-/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-[[2-(diethylamino)-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-[[2-(diethylamino)-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-[[2-(diethylamino)-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-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 2089.36 g/mol, XLogP of 10.47, 59 rotatable bonds, 6 hydrogen bond donors, and 39 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-[[2-(diethylamino)-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-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 58011156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).