methyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate

C30H33N9O8 — CID 137058166

IUPACmethyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate
SMILESC#CCC(NC(=O)CCC(NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N=CN(C)C)[nH]c(=O)c3n2)cc1)C(=O)OC)C(=O)OC
InChIInChI=1S/C30H33N9O8/c1-6-7-21(28(44)46-4)34-23(41)13-12-22(29(45)47-5)35-26(42)18-8-10-20(11-9-18)39(17-40)15-19-14-31-25-24(33-19)27(43)37-30(36-25)32-16-38(2)3/h1,8-11,14,16-17,21-22H,7,12-13,15H2,2-5H3,(H,34,41)(H,35,42)(H,31,36,37,43)
InChIKeyAVELSAUATRWKIP-UHFFFAOYSA-N
MW647.65 g/mol
LogP-0.17
Rot. Bonds15

About methyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate

methyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate (PubChem CID 137058166) has the molecular formula C30H33N9O8 and a molecular weight of 647.65 g/mol. Its IUPAC name is methyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate
PubChem CID137058166
Molecular FormulaC30H33N9O8
Molecular Weight647.65 g/mol
Exact Mass647.25
IUPAC Namemethyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate
SMILESC#CCC(NC(=O)CCC(NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N=CN(C)C)[nH]c(=O)c3n2)cc1)C(=O)OC)C(=O)OC
InChIInChI=1S/C30H33N9O8/c1-6-7-21(28(44)46-4)34-23(41)13-12-22(29(45)47-5)35-26(42)18-8-10-20(11-9-18)39(17-40)15-19-14-31-25-24(33-19)27(43)37-30(36-25)32-16-38(2)3/h1,8-11,14,16-17,21-22H,7,12-13,15H2,2-5H3,(H,34,41)(H,35,42)(H,31,36,37,43)
InChIKeyAVELSAUATRWKIP-UHFFFAOYSA-N
XLogP-0.17
TPSA218.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.65
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate
CID 137032507
(4R)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid
CID 135967070
5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid
CID 161171958
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 136766503
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 135415773
tert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
CID 139509419
methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate
CID 135967047
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2-methoxyacetyl)amino]benzoyl]amino]pentanedioic acid
CID 136791474
(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 136644602
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
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
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid
CID 174705983

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate?
The IUPAC name of methyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate (CID 137058166) is methyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate.
What is the SMILES notation for methyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate?
The canonical SMILES for methyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate is C#CCC(NC(=O)CCC(NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N=CN(C)C)[nH]c(=O)c3n2)cc1)C(=O)OC)C(=O)OC.
What is the InChIKey of methyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate?
The InChIKey is AVELSAUATRWKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O8/c1-6-7-21(28(44)46-4)34-23(41)13-12-22(29(45)47-5)35-26(42)18-8-10-20(11-9-18)39(17-40)15-19-14-31-25-24(33-19)27(43)37-30(36-25)32-16-38(2)3/h1,8-11,14,16-17,21-22H,7,12-13,15H2,2-5H3,(H,34,41)(H,35,42)(H,31,36,37,43).
What are the key properties of methyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate?
methyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate has a molecular weight of 647.65 g/mol, XLogP of -0.17, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-[(1-methoxy-1-oxopent-4-yn-2-yl)amino]-5-oxopentanoate is sourced from PubChem (CID 137058166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).