2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid

C93H142N26O27 — CID 118297795

IUPAC2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
SMILESNNC(=O)CCCC(=O)NCCCOCCOCCOCCCN(CCC(=O)NCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3c(=O)[nH]c(N)nc3n2)cc1)C(=O)O)CCC(=O)NCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3c(=O)[nH]c(N)nc3n2)cc1)C(=O)O
InChIInChI=1S/C93H142N26O27/c94-92-114-84-82(88(132)116-92)108-62-68(110-84)60-106-66-20-16-64(17-21-66)86(130)112-70(90(134)135)24-26-77(125)100-33-7-45-141-50-56-144-54-48-138-42-4-30-97-72(120)10-1-12-75(123)102-35-37-104-79(127)28-40-119(39-9-47-143-53-59-146-58-52-140-44-6-32-99-74(122)14-3-15-81(129)118-96)41-29-80(128)105-38-36-103-76(124)13-2-11-73(121)98-31-5-43-139-49-55-145-57-51-142-46-8-34-101-78(126)27-25-71(91(136)137)113-87(131)65-18-22-67(23-19-65)107-61-69-63-109-83-85(111-69)115-93(95)117-89(83)133/h16-23,62-63,70-71,106-107H,1-15,24-61,96H2,(H,97,120)(H,98,121)(H,99,122)(H,100,125)(H,101,126)(H,102,123)(H,103,124)(H,104,127)(H,105,128)(H,112,130)(H,113,131)(H,118,129)(H,134,135)(H,136,137)(H3,94,110,114,116,132)(H3,95,111,115,117,133)
InChIKeyQKKUYVPVNJNKQD-UHFFFAOYSA-N
MW2056.31 g/mol
LogP-2.13
Rot. Bonds84

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid (PubChem CID 118297795) has the molecular formula C93H142N26O27 and a molecular weight of 2056.31 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
PubChem CID118297795
Molecular FormulaC93H142N26O27
Molecular Weight2056.31 g/mol
Exact Mass2055.05
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
SMILESNNC(=O)CCCC(=O)NCCCOCCOCCOCCCN(CCC(=O)NCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3c(=O)[nH]c(N)nc3n2)cc1)C(=O)O)CCC(=O)NCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3c(=O)[nH]c(N)nc3n2)cc1)C(=O)O
InChIInChI=1S/C93H142N26O27/c94-92-114-84-82(88(132)116-92)108-62-68(110-84)60-106-66-20-16-64(17-21-66)86(130)112-70(90(134)135)24-26-77(125)100-33-7-45-141-50-56-144-54-48-138-42-4-30-97-72(120)10-1-12-75(123)102-35-37-104-79(127)28-40-119(39-9-47-143-53-59-146-58-52-140-44-6-32-99-74(122)14-3-15-81(129)118-96)41-29-80(128)105-38-36-103-76(124)13-2-11-73(121)98-31-5-43-139-49-55-145-57-51-142-46-8-34-101-78(126)27-25-71(91(136)137)113-87(131)65-18-22-67(23-19-65)107-61-69-63-109-83-85(111-69)115-93(95)117-89(83)133/h16-23,62-63,70-71,106-107H,1-15,24-61,96H2,(H,97,120)(H,98,121)(H,99,122)(H,100,125)(H,101,126)(H,102,123)(H,103,124)(H,104,127)(H,105,128)(H,112,130)(H,113,131)(H,118,129)(H,134,135)(H,136,137)(H3,94,110,114,116,132)(H3,95,111,115,117,133)
InChIKeyQKKUYVPVNJNKQD-UHFFFAOYSA-N
XLogP-2.13
TPSA755.29 Ų
H-Bond Donors21
H-Bond Acceptors37
Rotatable Bonds84
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002056.31
LogP ≤ 5-2.13
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid (CID 118297795) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid is NNC(=O)CCCC(=O)NCCCOCCOCCOCCCN(CCC(=O)NCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3c(=O)[nH]c(N)nc3n2)cc1)C(=O)O)CCC(=O)NCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3c(=O)[nH]c(N)nc3n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
The InChIKey is QKKUYVPVNJNKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H142N26O27/c94-92-114-84-82(88(132)116-92)108-62-68(110-84)60-106-66-20-16-64(17-21-66)86(130)112-70(90(134)135)24-26-77(125)100-33-7-45-141-50-56-144-54-48-138-42-4-30-97-72(120)10-1-12-75(123)102-35-37-104-79(127)28-40-119(39-9-47-143-53-59-146-58-52-140-44-6-32-99-74(122)14-3-15-81(129)118-96)41-29-80(128)105-38-36-103-76(124)13-2-11-73(121)98-31-5-43-139-49-55-145-57-51-142-46-8-34-101-78(126)27-25-71(91(136)137)113-87(131)65-18-22-67(23-19-65)107-61-69-63-109-83-85(111-69)115-93(95)117-89(83)133/h16-23,62-63,70-71,106-107H,1-15,24-61,96H2,(H,97,120)(H,98,121)(H,99,122)(H,100,125)(H,101,126)(H,102,123)(H,103,124)(H,104,127)(H,105,128)(H,112,130)(H,113,131)(H,118,129)(H,134,135)(H,136,137)(H3,94,110,114,116,132)(H3,95,111,115,117,133).
What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid has a molecular weight of 2056.31 g/mol, XLogP of -2.13, 84 rotatable bonds, 21 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 118297795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).