(2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid

C92H95N27O22 — CID 164971546

IUPAC(2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid
SMILESC#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.NC1=Nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2C(=O)C1.Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCCC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C28H28N8O6.C23H23N7O5.C21H22N4O6.C20H22N8O5/c29-23-22-24(36-28(30)35-23)32-14-17(33-22)13-31-16-11-9-15(10-12-16)25(38)34-20(27(41)42)7-3-4-8-21(37)18-5-1-2-6-19(18)26(39)40;1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32;22-16-9-15(26)18-13(10-23-19(18)25-16)6-3-11-1-4-12(5-2-11)20(29)24-14(21(30)31)7-8-17(27)28;1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h1-2,5-6,9-12,14,20,31H,3-4,7-8,13H2,(H,34,38)(H,39,40)(H,41,42)(H4,29,30,32,35,36);1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30);1-2,4-5,10,14,23H,3,6-9H2,(H2,22,25)(H,24,29)(H,27,28)(H,30,31);2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t20-;14?,16-;14-;13-/m0000/s1
InChIKeyDENVCZLJYSXUMG-LIURTNBTSA-N
MW1930.94 g/mol
LogP5.19
Rot. Bonds41

About (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid (PubChem CID 164971546) has the molecular formula C92H95N27O22 and a molecular weight of 1930.94 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid
PubChem CID164971546
Molecular FormulaC92H95N27O22
Molecular Weight1930.94 g/mol
Exact Mass1929.71
IUPAC Name(2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid
SMILESC#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.NC1=Nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2C(=O)C1.Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCCC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C28H28N8O6.C23H23N7O5.C21H22N4O6.C20H22N8O5/c29-23-22-24(36-28(30)35-23)32-14-17(33-22)13-31-16-11-9-15(10-12-16)25(38)34-20(27(41)42)7-3-4-8-21(37)18-5-1-2-6-19(18)26(39)40;1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32;22-16-9-15(26)18-13(10-23-19(18)25-16)6-3-11-1-4-12(5-2-11)20(29)24-14(21(30)31)7-8-17(27)28;1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h1-2,5-6,9-12,14,20,31H,3-4,7-8,13H2,(H,34,38)(H,39,40)(H,41,42)(H4,29,30,32,35,36);1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30);1-2,4-5,10,14,23H,3,6-9H2,(H2,22,25)(H,24,29)(H,27,28)(H,30,31);2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t20-;14?,16-;14-;13-/m0000/s1
InChIKeyDENVCZLJYSXUMG-LIURTNBTSA-N
XLogP5.19
TPSA829.18 Ų
H-Bond Donors21
H-Bond Acceptors36
Rotatable Bonds41
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001930.94
LogP ≤ 55.19
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-8-[hydroxy(dimethyl)silyl]-5-oxooctanoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-8-[hydroxy(dimethyl)silyl]-5-oxooctanoic acid;(2S)-9-[hydroxy(dimethyl)silyl]-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxononanoic acid;(2S)-8-[hydroxy(dimethyl)silyl]-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid;sulfane
CID 159607737
(2S)-2-[[4-[(2S)-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid
CID 23230419
(4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide
CID 157072685
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 118201161
(4S)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 165368592
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid (CID 164971546) is (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid is C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.NC1=Nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2C(=O)C1.Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCCC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1.
What is the InChIKey of (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid?
The InChIKey is DENVCZLJYSXUMG-LIURTNBTSA-N. The full InChI is InChI=1S/C28H28N8O6.C23H23N7O5.C21H22N4O6.C20H22N8O5/c29-23-22-24(36-28(30)35-23)32-14-17(33-22)13-31-16-11-9-15(10-12-16)25(38)34-20(27(41)42)7-3-4-8-21(37)18-5-1-2-6-19(18)26(39)40;1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32;22-16-9-15(26)18-13(10-23-19(18)25-16)6-3-11-1-4-12(5-2-11)20(29)24-14(21(30)31)7-8-17(27)28;1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h1-2,5-6,9-12,14,20,31H,3-4,7-8,13H2,(H,34,38)(H,39,40)(H,41,42)(H4,29,30,32,35,36);1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30);1-2,4-5,10,14,23H,3,6-9H2,(H2,22,25)(H,24,29)(H,27,28)(H,30,31);2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t20-;14?,16-;14-;13-/m0000/s1.
What are the key properties of (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid has a molecular weight of 1930.94 g/mol, XLogP of 5.19, 41 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]pentanedioic acid;2-[(6S)-6-carboxy-6-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoyl]benzoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 164971546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).