(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-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

C46H51N13O7 — CID 136948517

IUPAC(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-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](NC(=O)c4ccc(N(C)Cc5cnc6nc(N)nc(N)c6n5)cc4)C(=O)O)CC3)c2)c(O)cc1O
InChIInChI=1S/C46H51N13O7/c1-25(2)32-21-33(37(61)22-36(32)60)42-54-55-46(66)59(42)31-8-10-35-28(20-31)15-19-57(35)16-12-26-13-17-58(18-14-26)38(62)11-9-34(44(64)65)51-43(63)27-4-6-30(7-5-27)56(3)24-29-23-49-41-39(50-29)40(47)52-45(48)53-41/h4-8,10,15,19-23,25-26,34,60-61H,9,11-14,16-18,24H2,1-3H3,(H,51,63)(H,55,66)(H,64,65)(H4,47,48,49,52,53)/t34-/m0/s1
InChIKeyUIGFYLFWVVPRGK-UMSFTDKQSA-N
MW898.00 g/mol
LogP4.54
Rot. Bonds15

About (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-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]benzoyl]amino]-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 136948517) has the molecular formula C46H51N13O7 and a molecular weight of 898.00 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-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]benzoyl]amino]-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 CID136948517
Molecular FormulaC46H51N13O7
Molecular Weight898.00 g/mol
Exact Mass897.40
IUPAC Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-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](NC(=O)c4ccc(N(C)Cc5cnc6nc(N)nc(N)c6n5)cc4)C(=O)O)CC3)c2)c(O)cc1O
InChIInChI=1S/C46H51N13O7/c1-25(2)32-21-33(37(61)22-36(32)60)42-54-55-46(66)59(42)31-8-10-35-28(20-31)15-19-57(35)16-12-26-13-17-58(18-14-26)38(62)11-9-34(44(64)65)51-43(63)27-4-6-30(7-5-27)56(3)24-29-23-49-41-39(50-29)40(47)52-45(48)53-41/h4-8,10,15,19-23,25-26,34,60-61H,9,11-14,16-18,24H2,1-3H3,(H,51,63)(H,55,66)(H,64,65)(H4,47,48,49,52,53)/t34-/m0/s1
InChIKeyUIGFYLFWVVPRGK-UMSFTDKQSA-N
XLogP4.54
TPSA289.62 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.00
LogP ≤ 54.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-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]benzoyl]amino]-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]benzoyl]amino]-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 136948517) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-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]benzoyl]amino]-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]benzoyl]amino]-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](NC(=O)c4ccc(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]benzoyl]amino]-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 UIGFYLFWVVPRGK-UMSFTDKQSA-N. The full InChI is InChI=1S/C46H51N13O7/c1-25(2)32-21-33(37(61)22-36(32)60)42-54-55-46(66)59(42)31-8-10-35-28(20-31)15-19-57(35)16-12-26-13-17-58(18-14-26)38(62)11-9-34(44(64)65)51-43(63)27-4-6-30(7-5-27)56(3)24-29-23-49-41-39(50-29)40(47)52-45(48)53-41/h4-8,10,15,19-23,25-26,34,60-61H,9,11-14,16-18,24H2,1-3H3,(H,51,63)(H,55,66)(H,64,65)(H4,47,48,49,52,53)/t34-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-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]benzoyl]amino]-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 898.00 g/mol, XLogP of 4.54, 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]benzoyl]amino]-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 136948517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).