(2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid

C45H51N13O6 — CID 137003914

IUPAC(2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)CC[C@H](Nc4ccc(N(C)Cc5cnc6nc(N)nc(N)c6n5)cc4)C(=O)O)CC3)c2)c(O)cc1O
InChIInChI=1S/C45H51N13O6/c1-25(2)32-21-33(37(60)22-36(32)59)42-53-54-45(64)58(42)31-8-10-35-27(20-31)15-19-56(35)16-12-26-13-17-57(18-14-26)38(61)11-9-34(43(62)63)49-28-4-6-30(7-5-28)55(3)24-29-23-48-41-39(50-29)40(46)51-44(47)52-41/h4-8,10,15,19-23,25-26,34,49,59-60H,9,11-14,16-18,24H2,1-3H3,(H,54,64)(H,62,63)(H4,46,47,48,51,52)/t34-/m0/s1
InChIKeyZYZXGVQRPRAXLU-UMSFTDKQSA-N
MW869.99 g/mol
LogP5.23
Rot. Bonds15

About (2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid

(2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 137003914) has the molecular formula C45H51N13O6 and a molecular weight of 869.99 g/mol. Its IUPAC name is (2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid
PubChem CID137003914
Molecular FormulaC45H51N13O6
Molecular Weight869.99 g/mol
Exact Mass869.41
IUPAC Name(2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)CC[C@H](Nc4ccc(N(C)Cc5cnc6nc(N)nc(N)c6n5)cc4)C(=O)O)CC3)c2)c(O)cc1O
InChIInChI=1S/C45H51N13O6/c1-25(2)32-21-33(37(60)22-36(32)59)42-53-54-45(64)58(42)31-8-10-35-27(20-31)15-19-56(35)16-12-26-13-17-57(18-14-26)38(61)11-9-34(43(62)63)49-28-4-6-30(7-5-28)55(3)24-29-23-48-41-39(50-29)40(46)51-44(47)52-41/h4-8,10,15,19-23,25-26,34,49,59-60H,9,11-14,16-18,24H2,1-3H3,(H,54,64)(H,62,63)(H4,46,47,48,51,52)/t34-/m0/s1
InChIKeyZYZXGVQRPRAXLU-UMSFTDKQSA-N
XLogP5.23
TPSA272.55 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500869.99
LogP ≤ 55.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid (CID 137003914) is (2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)CC[C@H](Nc4ccc(N(C)Cc5cnc6nc(N)nc(N)c6n5)cc4)C(=O)O)CC3)c2)c(O)cc1O.
What is the InChIKey of (2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid?
The InChIKey is ZYZXGVQRPRAXLU-UMSFTDKQSA-N. The full InChI is InChI=1S/C45H51N13O6/c1-25(2)32-21-33(37(60)22-36(32)59)42-53-54-45(64)58(42)31-8-10-35-27(20-31)15-19-56(35)16-12-26-13-17-57(18-14-26)38(61)11-9-34(43(62)63)49-28-4-6-30(7-5-28)55(3)24-29-23-48-41-39(50-29)40(46)51-44(47)52-41/h4-8,10,15,19-23,25-26,34,49,59-60H,9,11-14,16-18,24H2,1-3H3,(H,54,64)(H,62,63)(H4,46,47,48,51,52)/t34-/m0/s1.
What are the key properties of (2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid?
(2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 869.99 g/mol, XLogP of 5.23, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]anilino]-5-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 137003914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).