N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide

C77H98N18O7 — CID 171356871

IUPACN-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESC=CCN(CC(=O)N(CC=C)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C77H98N18O7/c1-11-28-92(69(98)20-15-39-101-58-18-13-17-52(41-58)73-80-61-24-21-53(44-64(61)83-73)74-81-62-25-22-56(45-65(62)84-74)90-35-31-88(9)32-36-90)50-70(99)93(29-12-2)51-71(100)94(49-67(78)96)47-55-48-95(87-86-55)30-16-27-79-68(97)19-14-40-102-72-59(76(3,4)5)42-54(43-60(72)77(6,7)8)75-82-63-26-23-57(46-66(63)85-75)91-37-33-89(10)34-38-91/h11-13,17-18,21-26,41-46,48H,1-2,14-16,19-20,27-40,47,49-51H2,3-10H3,(H2,78,96)(H,79,97)(H,80,83)(H,81,84)(H,82,85)
InChIKeyNIEMSCDEAIWWAF-UHFFFAOYSA-N
MW1387.75 g/mol
LogP9.07
Rot. Bonds31

About N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide

N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 171356871) has the molecular formula C77H98N18O7 and a molecular weight of 1387.75 g/mol. Its IUPAC name is N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide.

Molecular Properties

Compound NameN-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide
PubChem CID171356871
Molecular FormulaC77H98N18O7
Molecular Weight1387.75 g/mol
Exact Mass1386.79
IUPAC NameN-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESC=CCN(CC(=O)N(CC=C)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C77H98N18O7/c1-11-28-92(69(98)20-15-39-101-58-18-13-17-52(41-58)73-80-61-24-21-53(44-64(61)83-73)74-81-62-25-22-56(45-65(62)84-74)90-35-31-88(9)32-36-90)50-70(99)93(29-12-2)51-71(100)94(49-67(78)96)47-55-48-95(87-86-55)30-16-27-79-68(97)19-14-40-102-72-59(76(3,4)5)42-54(43-60(72)77(6,7)8)75-82-63-26-23-57(46-66(63)85-75)91-37-33-89(10)34-38-91/h11-13,17-18,21-26,41-46,48H,1-2,14-16,19-20,27-40,47,49-51H2,3-10H3,(H2,78,96)(H,79,97)(H,80,83)(H,81,84)(H,82,85)
InChIKeyNIEMSCDEAIWWAF-UHFFFAOYSA-N
XLogP9.07
TPSA281.29 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.75
LogP ≤ 59.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide?
The IUPAC name of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 171356871) is N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide.
What is the SMILES notation for N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide?
The canonical SMILES for N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide is C=CCN(CC(=O)N(CC=C)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1.
What is the InChIKey of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide?
The InChIKey is NIEMSCDEAIWWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H98N18O7/c1-11-28-92(69(98)20-15-39-101-58-18-13-17-52(41-58)73-80-61-24-21-53(44-64(61)83-73)74-81-62-25-22-56(45-65(62)84-74)90-35-31-88(9)32-36-90)50-70(99)93(29-12-2)51-71(100)94(49-67(78)96)47-55-48-95(87-86-55)30-16-27-79-68(97)19-14-40-102-72-59(76(3,4)5)42-54(43-60(72)77(6,7)8)75-82-63-26-23-57(46-66(63)85-75)91-37-33-89(10)34-38-91/h11-13,17-18,21-26,41-46,48H,1-2,14-16,19-20,27-40,47,49-51H2,3-10H3,(H2,78,96)(H,79,97)(H,80,83)(H,81,84)(H,82,85).
What are the key properties of N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide?
N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide has a molecular weight of 1387.75 g/mol, XLogP of 9.07, 31 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide is sourced from PubChem (CID 171356871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).