(2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid

C68H103N21O6 — CID 155298246

IUPAC(2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
SMILESCN(Cc1cn(CCCNCCCNC2CCCC(c3ccc4c(NC5CCC(NC(=O)CCCC(=O)O)CC5)nc(NCc5cn(CCCNCCCNC6CCCCC6)nn5)nc4c3)C2)nn1)c1nc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)c2ccccc2n1
InChIInChI=1S/C68H103N21O6/c1-86(68-79-59-18-6-5-17-56(59)65(81-68)77-52-29-39-87(40-30-52)62(91)28-27-58(69)66(94)95)44-55-46-89(85-83-55)38-12-34-71-32-10-36-73-53-16-7-13-47(41-53)48-21-26-57-60(42-48)78-67(80-64(57)76-51-24-22-50(23-25-51)75-61(90)19-8-20-63(92)93)74-43-54-45-88(84-82-54)37-11-33-70-31-9-35-72-49-14-3-2-4-15-49/h5-6,17-18,21,26,42,45-47,49-53,58,70-73H,2-4,7-16,19-20,22-25,27-41,43-44,69H2,1H3,(H,75,90)(H,92,93)(H,94,95)(H,77,79,81)(H2,74,76,78,80)/t47?,50?,51?,53?,58-/m0/s1
InChIKeyJGHFXQVAFMVPMK-DCZXCCIMSA-N
MW1310.71 g/mol
LogP6.67
Rot. Bonds38

About (2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid

(2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 155298246) has the molecular formula C68H103N21O6 and a molecular weight of 1310.71 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
PubChem CID155298246
Molecular FormulaC68H103N21O6
Molecular Weight1310.71 g/mol
Exact Mass1309.84
IUPAC Name(2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
SMILESCN(Cc1cn(CCCNCCCNC2CCCC(c3ccc4c(NC5CCC(NC(=O)CCCC(=O)O)CC5)nc(NCc5cn(CCCNCCCNC6CCCCC6)nn5)nc4c3)C2)nn1)c1nc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)c2ccccc2n1
InChIInChI=1S/C68H103N21O6/c1-86(68-79-59-18-6-5-17-56(59)65(81-68)77-52-29-39-87(40-30-52)62(91)28-27-58(69)66(94)95)44-55-46-89(85-83-55)38-12-34-71-32-10-36-73-53-16-7-13-47(41-53)48-21-26-57-60(42-48)78-67(80-64(57)76-51-24-22-50(23-25-51)75-61(90)19-8-20-63(92)93)74-43-54-45-88(84-82-54)37-11-33-70-31-9-35-72-49-14-3-2-4-15-49/h5-6,17-18,21,26,42,45-47,49-53,58,70-73H,2-4,7-16,19-20,22-25,27-41,43-44,69H2,1H3,(H,75,90)(H,92,93)(H,94,95)(H,77,79,81)(H2,74,76,78,80)/t47?,50?,51?,53?,58-/m0/s1
InChIKeyJGHFXQVAFMVPMK-DCZXCCIMSA-N
XLogP6.67
TPSA350.46 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds38
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001310.71
LogP ≤ 56.67
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid (CID 155298246) is (2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid is CN(Cc1cn(CCCNCCCNC2CCCC(c3ccc4c(NC5CCC(NC(=O)CCCC(=O)O)CC5)nc(NCc5cn(CCCNCCCNC6CCCCC6)nn5)nc4c3)C2)nn1)c1nc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)c2ccccc2n1.
What is the InChIKey of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
The InChIKey is JGHFXQVAFMVPMK-DCZXCCIMSA-N. The full InChI is InChI=1S/C68H103N21O6/c1-86(68-79-59-18-6-5-17-56(59)65(81-68)77-52-29-39-87(40-30-52)62(91)28-27-58(69)66(94)95)44-55-46-89(85-83-55)38-12-34-71-32-10-36-73-53-16-7-13-47(41-53)48-21-26-57-60(42-48)78-67(80-64(57)76-51-24-22-50(23-25-51)75-61(90)19-8-20-63(92)93)74-43-54-45-88(84-82-54)37-11-33-70-31-9-35-72-49-14-3-2-4-15-49/h5-6,17-18,21,26,42,45-47,49-53,58,70-73H,2-4,7-16,19-20,22-25,27-41,43-44,69H2,1H3,(H,75,90)(H,92,93)(H,94,95)(H,77,79,81)(H2,74,76,78,80)/t47?,50?,51?,53?,58-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
(2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 1310.71 g/mol, XLogP of 6.67, 38 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-[[3-[4-[[4-(4-carboxybutanoylamino)cyclohexyl]amino]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-7-yl]cyclohexyl]amino]propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 155298246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).