(2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid

C68H104N22O6 — CID 155298077

IUPAC(2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid
SMILESCN(Cc1cn(CCCNCCCNC2CCC(c3ccc4nc(NCc5cn(CCCNCCCNC6CCCCC6)nn5)nc(NC5CCC(NC(=O)CC[C@H](N)C(=O)O)CC5)c4c3)CC2)nn1)c1nc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)c2ccccc2n1
InChIInChI=1S/C68H104N22O6/c1-87(68-80-59-14-6-5-13-55(59)63(82-68)78-52-29-39-88(40-30-52)62(92)28-25-58(70)66(95)96)43-54-45-90(86-84-54)38-10-34-72-32-8-36-74-49-18-15-46(16-19-49)47-17-26-60-56(41-47)64(77-51-22-20-50(21-23-51)76-61(91)27-24-57(69)65(93)94)81-67(79-60)75-42-53-44-89(85-83-53)37-9-33-71-31-7-35-73-48-11-3-2-4-12-48/h5-6,13-14,17,26,41,44-46,48-52,57-58,71-74H,2-4,7-12,15-16,18-25,27-40,42-43,69-70H2,1H3,(H,76,91)(H,93,94)(H,95,96)(H,78,80,82)(H2,75,77,79,81)/t46?,49?,50?,51?,57-,58-/m0/s1
InChIKeyPXQNRAOJXKZTRO-CCSSSQRJSA-N
MW1325.73 g/mol
LogP5.61
Rot. Bonds38

About (2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid (PubChem CID 155298077) has the molecular formula C68H104N22O6 and a molecular weight of 1325.73 g/mol. Its IUPAC name is (2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid
PubChem CID155298077
Molecular FormulaC68H104N22O6
Molecular Weight1325.73 g/mol
Exact Mass1324.85
IUPAC Name(2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid
SMILESCN(Cc1cn(CCCNCCCNC2CCC(c3ccc4nc(NCc5cn(CCCNCCCNC6CCCCC6)nn5)nc(NC5CCC(NC(=O)CC[C@H](N)C(=O)O)CC5)c4c3)CC2)nn1)c1nc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)c2ccccc2n1
InChIInChI=1S/C68H104N22O6/c1-87(68-80-59-14-6-5-13-55(59)63(82-68)78-52-29-39-88(40-30-52)62(92)28-25-58(70)66(95)96)43-54-45-90(86-84-54)38-10-34-72-32-8-36-74-49-18-15-46(16-19-49)47-17-26-60-56(41-47)64(77-51-22-20-50(21-23-51)76-61(91)27-24-57(69)65(93)94)81-67(79-60)75-42-53-44-89(85-83-53)37-9-33-71-31-7-35-73-48-11-3-2-4-12-48/h5-6,13-14,17,26,41,44-46,48-52,57-58,71-74H,2-4,7-12,15-16,18-25,27-40,42-43,69-70H2,1H3,(H,76,91)(H,93,94)(H,95,96)(H,78,80,82)(H2,75,77,79,81)/t46?,49?,50?,51?,57-,58-/m0/s1
InChIKeyPXQNRAOJXKZTRO-CCSSSQRJSA-N
XLogP5.61
TPSA376.48 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds38
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001325.73
LogP ≤ 55.61
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid (CID 155298077) is (2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid is CN(Cc1cn(CCCNCCCNC2CCC(c3ccc4nc(NCc5cn(CCCNCCCNC6CCCCC6)nn5)nc(NC5CCC(NC(=O)CC[C@H](N)C(=O)O)CC5)c4c3)CC2)nn1)c1nc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)c2ccccc2n1.
What is the InChIKey of (2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid?
The InChIKey is PXQNRAOJXKZTRO-CCSSSQRJSA-N. The full InChI is InChI=1S/C68H104N22O6/c1-87(68-80-59-14-6-5-13-55(59)63(82-68)78-52-29-39-88(40-30-52)62(92)28-25-58(70)66(95)96)43-54-45-90(86-84-54)38-10-34-72-32-8-36-74-49-18-15-46(16-19-49)47-17-26-60-56(41-47)64(77-51-22-20-50(21-23-51)76-61(91)27-24-57(69)65(93)94)81-67(79-60)75-42-53-44-89(85-83-53)37-9-33-71-31-7-35-73-48-11-3-2-4-12-48/h5-6,13-14,17,26,41,44-46,48-52,57-58,71-74H,2-4,7-12,15-16,18-25,27-40,42-43,69-70H2,1H3,(H,76,91)(H,93,94)(H,95,96)(H,78,80,82)(H2,75,77,79,81)/t46?,49?,50?,51?,57-,58-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid has a molecular weight of 1325.73 g/mol, XLogP of 5.61, 38 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[4-[[6-[4-[3-[3-[4-[[[4-[[1-[(4S)-4-amino-4-carboxybutanoyl]piperidin-4-yl]amino]quinazolin-2-yl]-methylamino]methyl]triazol-1-yl]propylamino]propylamino]cyclohexyl]-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155298077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).