(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide

C80H117N27O4 — CID 158421524

IUPAC(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide
SMILESNC(N)=N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccccc1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccccn1
InChIInChI=1S/C41H60N14O2.C39H57N13O2/c42-40(43)49-36(39(57)46-27-30-11-3-1-4-12-30)17-18-37(56)54-25-19-32(20-26-54)48-38-34-15-7-8-16-35(34)50-41(51-38)47-28-33-29-55(53-52-33)24-10-22-44-21-9-23-45-31-13-5-2-6-14-31;40-34(38(54)44-26-31-12-6-7-21-43-31)15-16-36(53)51-24-17-30(18-25-51)46-37-33-13-4-5-14-35(33)47-39(48-37)45-27-32-28-52(50-49-32)23-9-20-41-19-8-22-42-29-10-2-1-3-11-29/h1,3-4,7-8,11-12,15-16,29,31-32,36,44-45H,2,5-6,9-10,13-14,17-28H2,(H,46,57)(H4,42,43,49)(H2,47,48,50,51);4-7,12-14,21,28-30,34,41-42H,1-3,8-11,15-20,22-27,40H2,(H,44,54)(H2,45,46,47,48)/t36-;34-/m00/s1
InChIKeyHANWPPZOSPWMKG-MMOOWPFLSA-N
MW1521.00 g/mol
LogP6.61
Rot. Bonds41

About (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide

(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide (PubChem CID 158421524) has the molecular formula C80H117N27O4 and a molecular weight of 1521.00 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide
PubChem CID158421524
Molecular FormulaC80H117N27O4
Molecular Weight1521.00 g/mol
Exact Mass1519.98
IUPAC Name(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide
SMILESNC(N)=N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccccc1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccccn1
InChIInChI=1S/C41H60N14O2.C39H57N13O2/c42-40(43)49-36(39(57)46-27-30-11-3-1-4-12-30)17-18-37(56)54-25-19-32(20-26-54)48-38-34-15-7-8-16-35(34)50-41(51-38)47-28-33-29-55(53-52-33)24-10-22-44-21-9-23-45-31-13-5-2-6-14-31;40-34(38(54)44-26-31-12-6-7-21-43-31)15-16-36(53)51-24-17-30(18-25-51)46-37-33-13-4-5-14-35(33)47-39(48-37)45-27-32-28-52(50-49-32)23-9-20-41-19-8-22-42-29-10-2-1-3-11-29/h1,3-4,7-8,11-12,15-16,29,31-32,36,44-45H,2,5-6,9-10,13-14,17-28H2,(H,46,57)(H4,42,43,49)(H2,47,48,50,51);4-7,12-14,21,28-30,34,41-42H,1-3,8-11,15-20,22-27,40H2,(H,44,54)(H2,45,46,47,48)/t36-;34-/m00/s1
InChIKeyHANWPPZOSPWMKG-MMOOWPFLSA-N
XLogP6.61
TPSA411.35 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds41
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001521.00
LogP ≤ 56.61
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide?
The IUPAC name of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide (CID 158421524) is (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide.
What is the SMILES notation for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide?
The canonical SMILES for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide is NC(N)=N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccccc1.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccccn1.
What is the InChIKey of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide?
The InChIKey is HANWPPZOSPWMKG-MMOOWPFLSA-N. The full InChI is InChI=1S/C41H60N14O2.C39H57N13O2/c42-40(43)49-36(39(57)46-27-30-11-3-1-4-12-30)17-18-37(56)54-25-19-32(20-26-54)48-38-34-15-7-8-16-35(34)50-41(51-38)47-28-33-29-55(53-52-33)24-10-22-44-21-9-23-45-31-13-5-2-6-14-31;40-34(38(54)44-26-31-12-6-7-21-43-31)15-16-36(53)51-24-17-30(18-25-51)46-37-33-13-4-5-14-35(33)47-39(48-37)45-27-32-28-52(50-49-32)23-9-20-41-19-8-22-42-29-10-2-1-3-11-29/h1,3-4,7-8,11-12,15-16,29,31-32,36,44-45H,2,5-6,9-10,13-14,17-28H2,(H,46,57)(H4,42,43,49)(H2,47,48,50,51);4-7,12-14,21,28-30,34,41-42H,1-3,8-11,15-20,22-27,40H2,(H,44,54)(H2,45,46,47,48)/t36-;34-/m00/s1.
What are the key properties of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide?
(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide has a molecular weight of 1521.00 g/mol, XLogP of 6.61, 41 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide is sourced from PubChem (CID 158421524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).