2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene

C29H37N8O4P — CID 142963656

IUPAC2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene
SMILESCCOC(=O)C(C)NP(O)CCNC(=O)c1ccc(N(C)Cc2cnc3nc(C)nc(N)c3n2)cc1.c1ccccc1
InChIInChI=1S/C23H31N8O4P.C6H6/c1-5-35-23(33)14(2)30-36(34)11-10-25-22(32)16-6-8-18(9-7-16)31(4)13-17-12-26-21-19(29-17)20(24)27-15(3)28-21;1-2-4-6-5-3-1/h6-9,12,14,30,34H,5,10-11,13H2,1-4H3,(H,25,32)(H2,24,26,27,28);1-6H
InChIKeyCOVCCWUQDGHELA-UHFFFAOYSA-N
MW592.64 g/mol
LogP3.21
Rot. Bonds11

About 2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene

2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene (PubChem CID 142963656) has the molecular formula C29H37N8O4P and a molecular weight of 592.64 g/mol. Its IUPAC name is 2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene.

Molecular Properties

Compound Name2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene
PubChem CID142963656
Molecular FormulaC29H37N8O4P
Molecular Weight592.64 g/mol
Exact Mass592.27
IUPAC Name2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene
SMILESCCOC(=O)C(C)NP(O)CCNC(=O)c1ccc(N(C)Cc2cnc3nc(C)nc(N)c3n2)cc1.c1ccccc1
InChIInChI=1S/C23H31N8O4P.C6H6/c1-5-35-23(33)14(2)30-36(34)11-10-25-22(32)16-6-8-18(9-7-16)31(4)13-17-12-26-21-19(29-17)20(24)27-15(3)28-21;1-2-4-6-5-3-1/h6-9,12,14,30,34H,5,10-11,13H2,1-4H3,(H,25,32)(H2,24,26,27,28);1-6H
InChIKeyCOVCCWUQDGHELA-UHFFFAOYSA-N
XLogP3.21
TPSA168.48 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid
CID 143991776
(2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 163598298
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide
CID 58623709
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide
CID 173093936
diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 90675124
(2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 165342272
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-phenylpropanoic acid
CID 3052053
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
sodium (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 90675126
1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one
CID 154981407
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(5-oxopentan-2-yl)benzamide
CID 91317272
2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid
CID 3052625

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene?
The IUPAC name of 2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene (CID 142963656) is 2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene.
What is the SMILES notation for 2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene?
The canonical SMILES for 2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene is CCOC(=O)C(C)NP(O)CCNC(=O)c1ccc(N(C)Cc2cnc3nc(C)nc(N)c3n2)cc1.c1ccccc1.
What is the InChIKey of 2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene?
The InChIKey is COVCCWUQDGHELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N8O4P.C6H6/c1-5-35-23(33)14(2)30-36(34)11-10-25-22(32)16-6-8-18(9-7-16)31(4)13-17-12-26-21-19(29-17)20(24)27-15(3)28-21;1-2-4-6-5-3-1/h6-9,12,14,30,34H,5,10-11,13H2,1-4H3,(H,25,32)(H2,24,26,27,28);1-6H.
What are the key properties of 2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene?
2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene has a molecular weight of 592.64 g/mol, XLogP of 3.21, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]ethyl-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidous acid;benzene is sourced from PubChem (CID 142963656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).