(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

C51H82N10O16 — CID 167167939

IUPAC(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
SMILESC=C(C)OCCCCCN/C=C(\N)COCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C51H82N10O16/c1-39(2)77-17-5-3-4-13-54-35-41(52)38-76-16-6-15-67-19-21-69-23-25-71-27-29-73-31-33-75-34-32-74-30-28-72-26-24-70-22-20-68-18-14-55-45(62)12-11-44(50(65)66)59-48(63)40-7-9-42(10-8-40)56-36-43-37-57-47-46(58-43)49(64)61-51(53)60-47/h7-10,35,37,44,54,56H,1,3-6,11-34,36,38,52H2,2H3,(H,55,62)(H,59,63)(H,65,66)(H3,53,57,60,61,64)/b41-35-/t44-/m0/s1
InChIKeyCUKSMAHGHOGXEE-NFMLNFBCSA-N
MW1091.27 g/mol
LogP1.65
Rot. Bonds50

About (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

(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 (PubChem CID 167167939) has the molecular formula C51H82N10O16 and a molecular weight of 1091.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167167939
Molecular FormulaC51H82N10O16
Molecular Weight1091.27 g/mol
Exact Mass1090.59
IUPAC Name(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
SMILESC=C(C)OCCCCCN/C=C(\N)COCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C51H82N10O16/c1-39(2)77-17-5-3-4-13-54-35-41(52)38-76-16-6-15-67-19-21-69-23-25-71-27-29-73-31-33-75-34-32-74-30-28-72-26-24-70-22-20-68-18-14-55-45(62)12-11-44(50(65)66)59-48(63)40-7-9-42(10-8-40)56-36-43-37-57-47-46(58-43)49(64)61-51(53)60-47/h7-10,35,37,44,54,56H,1,3-6,11-34,36,38,52H2,2H3,(H,55,62)(H,59,63)(H,65,66)(H3,53,57,60,61,64)/b41-35-/t44-/m0/s1
InChIKeyCUKSMAHGHOGXEE-NFMLNFBCSA-N
XLogP1.65
TPSA344.66 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds50
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.27
LogP ≤ 51.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid
CID 164577531
5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 136930541
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 136948071
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
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane
CID 136658876
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 135899527
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylethylamino)pentanoic acid
CID 136727778
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid
CID 135967069
(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
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2-methylpropylamino)-5-oxopentanoic acid
CID 159673914

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)OCCCCCN/C=C(\N)COCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is CUKSMAHGHOGXEE-NFMLNFBCSA-N. The full InChI is InChI=1S/C51H82N10O16/c1-39(2)77-17-5-3-4-13-54-35-41(52)38-76-16-6-15-67-19-21-69-23-25-71-27-29-73-31-33-75-34-32-74-30-28-72-26-24-70-22-20-68-18-14-55-45(62)12-11-44(50(65)66)59-48(63)40-7-9-42(10-8-40)56-36-43-37-57-47-46(58-43)49(64)61-51(53)60-47/h7-10,35,37,44,54,56H,1,3-6,11-34,36,38,52H2,2H3,(H,55,62)(H,59,63)(H,65,66)(H3,53,57,60,61,64)/b41-35-/t44-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1091.27 g/mol, XLogP of 1.65, 50 rotatable bonds, 8 hydrogen bond donors, and 22 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-[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 is sourced from PubChem (CID 167167939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).