4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid

C41H55N13O8 — CID 157162184

IUPAC4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC)CCN(CC(=O)Nc2ccc(NC(=O)C(CCC(=O)O)NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)cc2)CC1
InChIInChI=1S/C41H55N13O8/c1-3-51-15-19-53(20-16-52(4-2)18-22-54(21-17-51)26-35(58)59)25-33(55)45-29-9-11-30(12-10-29)47-39(61)32(13-14-34(56)57)48-38(60)27-5-7-28(8-6-27)43-23-31-24-44-37-36(46-31)40(62)50-41(42)49-37/h5-12,24,32,43H,3-4,13-23,25-26H2,1-2H3,(H,45,55)(H,47,61)(H,48,60)(H,56,57)(H,58,59)(H3,42,44,49,50,62)
InChIKeyMOLSXDXCVFEIQT-UHFFFAOYSA-N
MW857.97 g/mol
LogP0.79
Rot. Bonds17

About 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid

4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid (PubChem CID 157162184) has the molecular formula C41H55N13O8 and a molecular weight of 857.97 g/mol. Its IUPAC name is 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid
PubChem CID157162184
Molecular FormulaC41H55N13O8
Molecular Weight857.97 g/mol
Exact Mass857.43
IUPAC Name4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC)CCN(CC(=O)Nc2ccc(NC(=O)C(CCC(=O)O)NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)cc2)CC1
InChIInChI=1S/C41H55N13O8/c1-3-51-15-19-53(20-16-52(4-2)18-22-54(21-17-51)26-35(58)59)25-33(55)45-29-9-11-30(12-10-29)47-39(61)32(13-14-34(56)57)48-38(60)27-5-7-28(8-6-27)43-23-31-24-44-37-36(46-31)40(62)50-41(42)49-37/h5-12,24,32,43H,3-4,13-23,25-26H2,1-2H3,(H,45,55)(H,47,61)(H,48,60)(H,56,57)(H,58,59)(H3,42,44,49,50,62)
InChIKeyMOLSXDXCVFEIQT-UHFFFAOYSA-N
XLogP0.79
TPSA284.44 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.97
LogP ≤ 50.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide)
CID 157283495
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;phosphane
CID 162082079
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734
(2R)-2-[[(4S)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 137168942
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135564711
lithium;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 174810447
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;chloride
CID 174962884
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;1,1-dimethylhydrazine
CID 145418850
(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid
CID 157480624
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)butan-2-yl]amino]-5-oxopentanoic acid
CID 137475213

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid?
The IUPAC name of 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid (CID 157162184) is 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid is CCN1CCN(CC(=O)O)CCN(CC)CCN(CC(=O)Nc2ccc(NC(=O)C(CCC(=O)O)NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)cc2)CC1.
What is the InChIKey of 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid?
The InChIKey is MOLSXDXCVFEIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N13O8/c1-3-51-15-19-53(20-16-52(4-2)18-22-54(21-17-51)26-35(58)59)25-33(55)45-29-9-11-30(12-10-29)47-39(61)32(13-14-34(56)57)48-38(60)27-5-7-28(8-6-27)43-23-31-24-44-37-36(46-31)40(62)50-41(42)49-37/h5-12,24,32,43H,3-4,13-23,25-26H2,1-2H3,(H,45,55)(H,47,61)(H,48,60)(H,56,57)(H,58,59)(H3,42,44,49,50,62).
What are the key properties of 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid?
4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid has a molecular weight of 857.97 g/mol, XLogP of 0.79, 17 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[[2-[7-(carboxymethyl)-4,10-diethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 157162184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).