[[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide

C77H114BF3N18O18 — CID 177279508

IUPAC[[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]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](CCCCn3cc(C[N+](C)(C)C[B-](F)(F)F)nn3)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CCCCC2)cc1
InChIInChI=1S/C77H114BF3N18O18/c1-56-15-5-6-17-61(56)90-76(115)86-59-25-22-57(23-26-59)47-66(101)87-63(18-7-11-31-83-65(100)27-24-58-16-14-30-82-48-58)73(112)89-64(20-13-21-68(103)104)74(113)91-77(28-9-4-10-29-77)75(114)85-33-44-117-46-45-116-43-32-84-72(111)62(19-8-12-34-98-49-60(92-93-98)54-99(2,3)55-78(79,80)81)88-67(102)50-94-35-37-95(51-69(105)106)39-41-97(53-71(109)110)42-40-96(38-36-94)52-70(107)108/h5-6,14-17,22-27,30,48-49,62-64H,4,7-13,18-21,28-29,31-47,50-55H2,1-3H3,(H,83,100)(H,84,111)(H,85,114)(H,87,101)(H,88,102)(H,89,112)(H,91,113)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H2,86,90,115)/b27-24+/t62-,63-,64-/m0/s1
InChIKeyJPNCENMYTYUCQZ-MZMUMBODSA-N
MW1647.67 g/mol
LogP2.27
Rot. Bonds49

About [[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide

[[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide (PubChem CID 177279508) has the molecular formula C77H114BF3N18O18 and a molecular weight of 1647.67 g/mol. Its IUPAC name is [[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide
PubChem CID177279508
Molecular FormulaC77H114BF3N18O18
Molecular Weight1647.67 g/mol
Exact Mass1646.86
IUPAC Name[[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]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](CCCCn3cc(C[N+](C)(C)C[B-](F)(F)F)nn3)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CCCCC2)cc1
InChIInChI=1S/C77H114BF3N18O18/c1-56-15-5-6-17-61(56)90-76(115)86-59-25-22-57(23-26-59)47-66(101)87-63(18-7-11-31-83-65(100)27-24-58-16-14-30-82-48-58)73(112)89-64(20-13-21-68(103)104)74(113)91-77(28-9-4-10-29-77)75(114)85-33-44-117-46-45-116-43-32-84-72(111)62(19-8-12-34-98-49-60(92-93-98)54-99(2,3)55-78(79,80)81)88-67(102)50-94-35-37-95(51-69(105)106)39-41-97(53-71(109)110)42-40-96(38-36-94)52-70(107)108/h5-6,14-17,22-27,30,48-49,62-64H,4,7-13,18-21,28-29,31-47,50-55H2,1-3H3,(H,83,100)(H,84,111)(H,85,114)(H,87,101)(H,88,102)(H,89,112)(H,91,113)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H2,86,90,115)/b27-24+/t62-,63-,64-/m0/s1
InChIKeyJPNCENMYTYUCQZ-MZMUMBODSA-N
XLogP2.27
TPSA469.05 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds49
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001647.67
LogP ≤ 52.27
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

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-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
The IUPAC name of [[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide (CID 177279508) is [[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide.
What is the SMILES notation for [[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
The canonical SMILES for [[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]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](CCCCn3cc(C[N+](C)(C)C[B-](F)(F)F)nn3)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CCCCC2)cc1.
What is the InChIKey of [[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
The InChIKey is JPNCENMYTYUCQZ-MZMUMBODSA-N. The full InChI is InChI=1S/C77H114BF3N18O18/c1-56-15-5-6-17-61(56)90-76(115)86-59-25-22-57(23-26-59)47-66(101)87-63(18-7-11-31-83-65(100)27-24-58-16-14-30-82-48-58)73(112)89-64(20-13-21-68(103)104)74(113)91-77(28-9-4-10-29-77)75(114)85-33-44-117-46-45-116-43-32-84-72(111)62(19-8-12-34-98-49-60(92-93-98)54-99(2,3)55-78(79,80)81)88-67(102)50-94-35-37-95(51-69(105)106)39-41-97(53-71(109)110)42-40-96(38-36-94)52-70(107)108/h5-6,14-17,22-27,30,48-49,62-64H,4,7-13,18-21,28-29,31-47,50-55H2,1-3H3,(H,83,100)(H,84,111)(H,85,114)(H,87,101)(H,88,102)(H,89,112)(H,91,113)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H2,86,90,115)/b27-24+/t62-,63-,64-/m0/s1.
What are the key properties of [[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide?
[[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide has a molecular weight of 1647.67 g/mol, XLogP of 2.27, 49 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(5S)-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-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]triazol-4-yl]methyl-dimethylazaniumyl]methyl-trifluoroboranuide is sourced from PubChem (CID 177279508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).