N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide

C89H100N20O10 — CID 162669918

IUPACN-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCOc1ccc(CN(CC(=O)N(CCCNC(=O)CCCOc2cccc(-c3nc4ccc(-c5nc6cc(N7CCN(C)CC7)ccc6[nH]5)cc4[nH]3)c2)CC(N)=O)C(=O)CN(Cc2cccnc2)C(=O)CN(C(=O)CN(C)C(=O)CCCOc2cccc(-c3nc4ccc(-c5nc6cc(N7CCN(C)CC7)ccc6[nH]5)cc4[nH]3)c2)C2CC2)cc1
InChIInChI=1S/C89H100N20O10/c1-101-35-39-104(40-36-101)66-24-30-73-77(49-66)99-88(95-73)63-20-28-71-75(47-63)97-86(93-71)61-12-5-14-69(45-61)118-43-8-16-80(111)92-33-10-34-106(54-79(90)110)82(113)56-107(52-59-18-26-68(117-4)27-19-59)83(114)57-108(53-60-11-7-32-91-51-60)84(115)58-109(65-22-23-65)85(116)55-103(3)81(112)17-9-44-119-70-15-6-13-62(46-70)87-94-72-29-21-64(48-76(72)98-87)89-96-74-31-25-67(50-78(74)100-89)105-41-37-102(2)38-42-105/h5-7,11-15,18-21,24-32,45-51,65H,8-10,16-17,22-23,33-44,52-58H2,1-4H3,(H2,90,110)(H,92,111)(H,93,97)(H,94,98)(H,95,99)(H,96,100)
InChIKeyFCAWGSQXUKUTGC-UHFFFAOYSA-N
MW1609.91 g/mol
LogP9.11
Rot. Bonds36

About N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide

N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 162669918) has the molecular formula C89H100N20O10 and a molecular weight of 1609.91 g/mol. Its IUPAC name is N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide.

Molecular Properties

Compound NameN-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
PubChem CID162669918
Molecular FormulaC89H100N20O10
Molecular Weight1609.91 g/mol
Exact Mass1608.79
IUPAC NameN-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCOc1ccc(CN(CC(=O)N(CCCNC(=O)CCCOc2cccc(-c3nc4ccc(-c5nc6cc(N7CCN(C)CC7)ccc6[nH]5)cc4[nH]3)c2)CC(N)=O)C(=O)CN(Cc2cccnc2)C(=O)CN(C(=O)CN(C)C(=O)CCCOc2cccc(-c3nc4ccc(-c5nc6cc(N7CCN(C)CC7)ccc6[nH]5)cc4[nH]3)c2)C2CC2)cc1
InChIInChI=1S/C89H100N20O10/c1-101-35-39-104(40-36-101)66-24-30-73-77(49-66)99-88(95-73)63-20-28-71-75(47-63)97-86(93-71)61-12-5-14-69(45-61)118-43-8-16-80(111)92-33-10-34-106(54-79(90)110)82(113)56-107(52-59-18-26-68(117-4)27-19-59)83(114)57-108(53-60-11-7-32-91-51-60)84(115)58-109(65-22-23-65)85(116)55-103(3)81(112)17-9-44-119-70-15-6-13-62(46-70)87-94-72-29-21-64(48-76(72)98-87)89-96-74-31-25-67(50-78(74)100-89)105-41-37-102(2)38-42-105/h5-7,11-15,18-21,24-32,45-51,65H,8-10,16-17,22-23,33-44,52-58H2,1-4H3,(H2,90,110)(H,92,111)(H,93,97)(H,94,98)(H,95,99)(H,96,100)
InChIKeyFCAWGSQXUKUTGC-UHFFFAOYSA-N
XLogP9.11
TPSA342.00 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001609.91
LogP ≤ 59.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The IUPAC name of N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 162669918) is N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide.
What is the SMILES notation for N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The canonical SMILES for N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide is COc1ccc(CN(CC(=O)N(CCCNC(=O)CCCOc2cccc(-c3nc4ccc(-c5nc6cc(N7CCN(C)CC7)ccc6[nH]5)cc4[nH]3)c2)CC(N)=O)C(=O)CN(Cc2cccnc2)C(=O)CN(C(=O)CN(C)C(=O)CCCOc2cccc(-c3nc4ccc(-c5nc6cc(N7CCN(C)CC7)ccc6[nH]5)cc4[nH]3)c2)C2CC2)cc1.
What is the InChIKey of N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The InChIKey is FCAWGSQXUKUTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H100N20O10/c1-101-35-39-104(40-36-101)66-24-30-73-77(49-66)99-88(95-73)63-20-28-71-75(47-63)97-86(93-71)61-12-5-14-69(45-61)118-43-8-16-80(111)92-33-10-34-106(54-79(90)110)82(113)56-107(52-59-18-26-68(117-4)27-19-59)83(114)57-108(53-60-11-7-32-91-51-60)84(115)58-109(65-22-23-65)85(116)55-103(3)81(112)17-9-44-119-70-15-6-13-62(46-70)87-94-72-29-21-64(48-76(72)98-87)89-96-74-31-25-67(50-78(74)100-89)105-41-37-102(2)38-42-105/h5-7,11-15,18-21,24-32,45-51,65H,8-10,16-17,22-23,33-44,52-58H2,1-4H3,(H2,90,110)(H,92,111)(H,93,97)(H,94,98)(H,95,99)(H,96,100).
What are the key properties of N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide has a molecular weight of 1609.91 g/mol, XLogP of 9.11, 36 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[cyclopropyl-[2-[methyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]amino]acetyl]-(pyridin-3-ylmethyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide is sourced from PubChem (CID 162669918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).