[(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate

C56H71N11O11 — CID 58679728

IUPAC[(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCNC(=O)CC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)OC=O)c1
InChIInChI=1S/C56H71N11O11/c1-7-56(2,3)50(72)54(74)67-27-9-8-14-42(67)43(69)30-38(17-15-35-16-22-44(75-5)45(28-35)76-6)37-12-10-13-41(29-37)77-33-47(71)60-26-11-25-59-46(70)23-24-48(78-34-68)63-53(73)36-18-20-40(21-19-36)66(4)32-39-31-61-52-49(62-39)51(57)64-55(58)65-52/h10,12-13,16,18-22,28-29,31,34,38,42,48H,7-9,11,14-15,17,23-27,30,32-33H2,1-6H3,(H,59,70)(H,60,71)(H,63,73)(H4,57,58,61,64,65)/t38?,42-,48+/m0/s1
InChIKeyQXPZDRYXTRZCLI-SCKLNQSDSA-N
MW1074.25 g/mol
LogP5.01
Rot. Bonds29

About [(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate

[(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate (PubChem CID 58679728) has the molecular formula C56H71N11O11 and a molecular weight of 1074.25 g/mol. Its IUPAC name is [(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate.

Molecular Properties

Compound Name[(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate
PubChem CID58679728
Molecular FormulaC56H71N11O11
Molecular Weight1074.25 g/mol
Exact Mass1073.53
IUPAC Name[(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCNC(=O)CC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)OC=O)c1
InChIInChI=1S/C56H71N11O11/c1-7-56(2,3)50(72)54(74)67-27-9-8-14-42(67)43(69)30-38(17-15-35-16-22-44(75-5)45(28-35)76-6)37-12-10-13-41(29-37)77-33-47(71)60-26-11-25-59-46(70)23-24-48(78-34-68)63-53(73)36-18-20-40(21-19-36)66(4)32-39-31-61-52-49(62-39)51(57)64-55(58)65-52/h10,12-13,16,18-22,28-29,31,34,38,42,48H,7-9,11,14-15,17,23-27,30,32-33H2,1-6H3,(H,59,70)(H,60,71)(H,63,73)(H4,57,58,61,64,65)/t38?,42-,48+/m0/s1
InChIKeyQXPZDRYXTRZCLI-SCKLNQSDSA-N
XLogP5.01
TPSA302.58 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.25
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate with MolForge

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Related Compounds

2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid
CID 18961794
2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]hexanedioic acid
CID 44268340
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide
CID 90671913
(3S)-7-[2-[2-[2-[[(E)-4-[6-amino-4-(cyclohexylamino)-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzenecarboximidoyl]-3-pyridinyl]but-3-enyl]-(2-amino-2-oxoethyl)amino]-2-oxoethoxy]ethoxy]ethoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 171800387
[4-[2-Amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 11432916
bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
CID 101153643
bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
CID 101153644
bis[2-[3,4-di(tetradecoxy)phenyl]ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
CID 101153645
bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
CID 101153646
diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioate
CID 10721144
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carbonyl]amino]pentanedioic acid
CID 10767125
[4-[2-Amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 11271163

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate?
The IUPAC name of [(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate (CID 58679728) is [(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate.
What is the SMILES notation for [(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate?
The canonical SMILES for [(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCNC(=O)CC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)OC=O)c1.
What is the InChIKey of [(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate?
The InChIKey is QXPZDRYXTRZCLI-SCKLNQSDSA-N. The full InChI is InChI=1S/C56H71N11O11/c1-7-56(2,3)50(72)54(74)67-27-9-8-14-42(67)43(69)30-38(17-15-35-16-22-44(75-5)45(28-35)76-6)37-12-10-13-41(29-37)77-33-47(71)60-26-11-25-59-46(70)23-24-48(78-34-68)63-53(73)36-18-20-40(21-19-36)66(4)32-39-31-61-52-49(62-39)51(57)64-55(58)65-52/h10,12-13,16,18-22,28-29,31,34,38,42,48H,7-9,11,14-15,17,23-27,30,32-33H2,1-6H3,(H,59,70)(H,60,71)(H,63,73)(H4,57,58,61,64,65)/t38?,42-,48+/m0/s1.
What are the key properties of [(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate?
[(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate has a molecular weight of 1074.25 g/mol, XLogP of 5.01, 29 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[3-[[2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]acetyl]amino]propylamino]-4-oxobutyl] formate is sourced from PubChem (CID 58679728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).