[[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide

C61H88BF3N14O11 — CID 164702333

IUPAC[[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(=O)NCCOCCOCCNC(=O)[C@H](N)CCCCn3cc(C[N+](C)(C)C[B-](F)(F)F)nn3)CCCCC2)cc1
InChIInChI=1S/C61H88BF3N14O11/c1-44-15-5-6-18-50(44)74-60(88)71-47-25-22-45(23-26-47)39-54(81)72-51(19-7-11-31-68-53(80)27-24-46-16-14-30-67-40-46)57(85)73-52(20-13-21-55(82)83)58(86)75-61(28-9-4-10-29-61)59(87)70-33-36-90-38-37-89-35-32-69-56(84)49(66)17-8-12-34-78-41-48(76-77-78)42-79(2,3)43-62(63,64)65/h5-6,14-16,18,22-27,30,40-41,49,51-52H,4,7-13,17,19-21,28-29,31-39,42-43,66H2,1-3H3,(H,68,80)(H,69,84)(H,70,87)(H,72,81)(H,73,85)(H,75,86)(H,82,83)(H2,71,74,88)/b27-24+/t49-,51+,52+/m1/s1
InChIKeyGYUJVGSQPDPULJ-HLDIJFCYSA-N
MW1261.27 g/mol
LogP4.64
Rot. Bonds40

About [[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide

[[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide (PubChem CID 164702333) has the molecular formula C61H88BF3N14O11 and a molecular weight of 1261.27 g/mol. Its IUPAC name is [[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide
PubChem CID164702333
Molecular FormulaC61H88BF3N14O11
Molecular Weight1261.27 g/mol
Exact Mass1260.68
IUPAC Name[[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(=O)NCCOCCOCCNC(=O)[C@H](N)CCCCn3cc(C[N+](C)(C)C[B-](F)(F)F)nn3)CCCCC2)cc1
InChIInChI=1S/C61H88BF3N14O11/c1-44-15-5-6-18-50(44)74-60(88)71-47-25-22-45(23-26-47)39-54(81)72-51(19-7-11-31-68-53(80)27-24-46-16-14-30-67-40-46)57(85)73-52(20-13-21-55(82)83)58(86)75-61(28-9-4-10-29-61)59(87)70-33-36-90-38-37-89-35-32-69-56(84)49(66)17-8-12-34-78-41-48(76-77-78)42-79(2,3)43-62(63,64)65/h5-6,14-16,18,22-27,30,40-41,49,51-52H,4,7-13,17,19-21,28-29,31-39,42-43,66H2,1-3H3,(H,68,80)(H,69,84)(H,70,87)(H,72,81)(H,73,85)(H,75,86)(H,82,83)(H2,71,74,88)/b27-24+/t49-,51+,52+/m1/s1
InChIKeyGYUJVGSQPDPULJ-HLDIJFCYSA-N
XLogP4.64
TPSA341.11 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.27
LogP ≤ 54.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
The IUPAC name of [[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide (CID 164702333) is [[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide.
What is the SMILES notation for [[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
The canonical SMILES for [[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC2(C(=O)NCCOCCOCCNC(=O)[C@H](N)CCCCn3cc(C[N+](C)(C)C[B-](F)(F)F)nn3)CCCCC2)cc1.
What is the InChIKey of [[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
The InChIKey is GYUJVGSQPDPULJ-HLDIJFCYSA-N. The full InChI is InChI=1S/C61H88BF3N14O11/c1-44-15-5-6-18-50(44)74-60(88)71-47-25-22-45(23-26-47)39-54(81)72-51(19-7-11-31-68-53(80)27-24-46-16-14-30-67-40-46)57(85)73-52(20-13-21-55(82)83)58(86)75-61(28-9-4-10-29-61)59(87)70-33-36-90-38-37-89-35-32-69-56(84)49(66)17-8-12-34-78-41-48(76-77-78)42-79(2,3)43-62(63,64)65/h5-6,14-16,18,22-27,30,40-41,49,51-52H,4,7-13,17,19-21,28-29,31-39,42-43,66H2,1-3H3,(H,68,80)(H,69,84)(H,70,87)(H,72,81)(H,73,85)(H,75,86)(H,82,83)(H2,71,74,88)/b27-24+/t49-,51+,52+/m1/s1.
What are the key properties of [[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
[[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide has a molecular weight of 1261.27 g/mol, XLogP of 4.64, 40 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(5R)-5-amino-6-[2-[2-[2-[[1-[[(2S)-5-carboxy-2-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide is sourced from PubChem (CID 164702333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).