(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C59H70F2N16O11 — CID 164574613

IUPAC(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESCc1nc2ccc(-c3ccc(N4CCN(CCOCCn5cc(COCCOCCOCCOCCNC(=O)CC[C@@H](NC(=O)c6ccc(NCc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)nn5)CC4)nc3)cn2c1Cc1ccccc1OC(F)F
InChIInChI=1S/C59H70F2N16O11/c1-39-48(32-41-4-2-3-5-49(41)88-58(60)61)77-36-43(9-14-51(77)67-39)42-8-13-50(65-33-42)75-19-17-74(18-20-75)21-24-84-25-22-76-37-46(72-73-76)38-87-31-30-86-29-28-85-27-26-83-23-16-63-52(78)15-12-47(57(81)82)69-55(79)40-6-10-44(11-7-40)64-34-45-35-66-54-53(68-45)56(80)71-59(62)70-54/h2-11,13-14,33,35-37,47,58,64H,12,15-32,34,38H2,1H3,(H,63,78)(H,69,79)(H,81,82)(H3,62,66,70,71,80)/t47-/m1/s1
InChIKeySOXKMXSHEWGLAP-QZNUWAOFSA-N
MW1217.31 g/mol
LogP3.89
Rot. Bonds35

About (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 164574613) has the molecular formula C59H70F2N16O11 and a molecular weight of 1217.31 g/mol. Its IUPAC name is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
PubChem CID164574613
Molecular FormulaC59H70F2N16O11
Molecular Weight1217.31 g/mol
Exact Mass1216.54
IUPAC Name(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESCc1nc2ccc(-c3ccc(N4CCN(CCOCCn5cc(COCCOCCOCCOCCNC(=O)CC[C@@H](NC(=O)c6ccc(NCc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)nn5)CC4)nc3)cn2c1Cc1ccccc1OC(F)F
InChIInChI=1S/C59H70F2N16O11/c1-39-48(32-41-4-2-3-5-49(41)88-58(60)61)77-36-43(9-14-51(77)67-39)42-8-13-50(65-33-42)75-19-17-74(18-20-75)21-24-84-25-22-76-37-46(72-73-76)38-87-31-30-86-29-28-85-27-26-83-23-16-63-52(78)15-12-47(57(81)82)69-55(79)40-6-10-44(11-7-40)64-34-45-35-66-54-53(68-45)56(80)71-59(62)70-54/h2-11,13-14,33,35-37,47,58,64H,12,15-32,34,38H2,1H3,(H,63,78)(H,69,79)(H,81,82)(H3,62,66,70,71,80)/t47-/m1/s1
InChIKeySOXKMXSHEWGLAP-QZNUWAOFSA-N
XLogP3.89
TPSA327.84 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.31
LogP ≤ 53.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 164574613) is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is Cc1nc2ccc(-c3ccc(N4CCN(CCOCCn5cc(COCCOCCOCCOCCNC(=O)CC[C@@H](NC(=O)c6ccc(NCc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)nn5)CC4)nc3)cn2c1Cc1ccccc1OC(F)F.
What is the InChIKey of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The InChIKey is SOXKMXSHEWGLAP-QZNUWAOFSA-N. The full InChI is InChI=1S/C59H70F2N16O11/c1-39-48(32-41-4-2-3-5-49(41)88-58(60)61)77-36-43(9-14-51(77)67-39)42-8-13-50(65-33-42)75-19-17-74(18-20-75)21-24-84-25-22-76-37-46(72-73-76)38-87-31-30-86-29-28-85-27-26-83-23-16-63-52(78)15-12-47(57(81)82)69-55(79)40-6-10-44(11-7-40)64-34-45-35-66-54-53(68-45)56(80)71-59(62)70-54/h2-11,13-14,33,35-37,47,58,64H,12,15-32,34,38H2,1H3,(H,63,78)(H,69,79)(H,81,82)(H3,62,66,70,71,80)/t47-/m1/s1.
What are the key properties of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 1217.31 g/mol, XLogP of 3.89, 35 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[1-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 164574613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).