(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid

C77H126N11O20P — CID 136929666

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCNc1c(NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)c(=O)c1=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H126N11O20P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-65(90)105-57-62(108-66(91)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)58-107-109(99,100)106-50-46-82-77(98)104-49-45-81-68-67(70(92)71(68)93)80-44-34-48-102-52-54-103-53-51-101-47-33-43-79-64(89)42-41-63(75(96)97)86-73(94)59-37-39-60(40-38-59)83-55-61-56-84-72-69(85-61)74(95)88-76(78)87-72/h37-40,56,62-63,80-81,83H,3-36,41-55,57-58H2,1-2H3,(H,79,89)(H,82,98)(H,86,94)(H,96,97)(H,99,100)(H3,78,84,87,88,95)/t62?,63-/m0/s1
InChIKeyOBIXRNWJRUMOMP-QVWZQYPBSA-N
MW1556.89 g/mol
LogP11.77
Rot. Bonds70

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid (PubChem CID 136929666) has the molecular formula C77H126N11O20P and a molecular weight of 1556.89 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
PubChem CID136929666
Molecular FormulaC77H126N11O20P
Molecular Weight1556.89 g/mol
Exact Mass1555.89
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCNc1c(NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)c(=O)c1=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H126N11O20P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-65(90)105-57-62(108-66(91)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)58-107-109(99,100)106-50-46-82-77(98)104-49-45-81-68-67(70(92)71(68)93)80-44-34-48-102-52-54-103-53-51-101-47-33-43-79-64(89)42-41-63(75(96)97)86-73(94)59-37-39-60(40-38-59)83-55-61-56-84-72-69(85-61)74(95)88-76(78)87-72/h37-40,56,62-63,80-81,83H,3-36,41-55,57-58H2,1-2H3,(H,79,89)(H,82,98)(H,86,94)(H,96,97)(H,99,100)(H3,78,84,87,88,95)/t62?,63-/m0/s1
InChIKeyOBIXRNWJRUMOMP-QVWZQYPBSA-N
XLogP11.77
TPSA437.66 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds70
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001556.89
LogP ≤ 511.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
CID 172871759
(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
CID 159771590
(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]-5-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
CID 159324824
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
CID 135991535
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoic acid
CID 136614430
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 164577532
bis(2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[3-[2-(2-benzamidoethoxy)ethoxy]propanoylamino]-5-oxooctanoic acid);ethane
CID 158660100
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(Z)-2-amino-3-(5-prop-1-en-2-yloxypentylamino)prop-2-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 167167939
2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 137161235
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane
CID 158403947
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
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-(3-sulfanylpropanoylamino)ethylamino]pentanoic acid
CID 155545708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid (CID 136929666) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCNc1c(NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)c(=O)c1=O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
The InChIKey is OBIXRNWJRUMOMP-QVWZQYPBSA-N. The full InChI is InChI=1S/C77H126N11O20P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-65(90)105-57-62(108-66(91)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)58-107-109(99,100)106-50-46-82-77(98)104-49-45-81-68-67(70(92)71(68)93)80-44-34-48-102-52-54-103-53-51-101-47-33-43-79-64(89)42-41-63(75(96)97)86-73(94)59-37-39-60(40-38-59)83-55-61-56-84-72-69(85-61)74(95)88-76(78)87-72/h37-40,56,62-63,80-81,83H,3-36,41-55,57-58H2,1-2H3,(H,79,89)(H,82,98)(H,86,94)(H,96,97)(H,99,100)(H3,78,84,87,88,95)/t62?,63-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid has a molecular weight of 1556.89 g/mol, XLogP of 11.77, 70 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 136929666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).