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

C95H121N21O10 — CID 162668322

IUPACN-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCNCCCCN(CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(CCCCNC)C(=O)CN(C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)C1CCCCC1
InChIInChI=1S/C95H121N21O10/c1-97-38-9-11-41-113(62-88(120)112(61-85(96)117)43-17-40-99-86(118)24-15-52-125-75-22-13-18-67(54-75)92-100-77-34-28-69(56-81(77)104-92)94-102-79-36-30-72(58-83(79)106-94)110-48-44-108(3)45-49-110)89(121)64-115(60-66-26-32-74(124-5)33-27-66)90(122)63-114(42-12-10-39-98-2)91(123)65-116(71-20-7-6-8-21-71)87(119)25-16-53-126-76-23-14-19-68(55-76)93-101-78-35-29-70(57-82(78)105-93)95-103-80-37-31-73(59-84(80)107-95)111-50-46-109(4)47-51-111/h13-14,18-19,22-23,26-37,54-59,71,97-98H,6-12,15-17,20-21,24-25,38-53,60-65H2,1-5H3,(H2,96,117)(H,99,118)(H,100,104)(H,101,105)(H,102,106)(H,103,107)
InChIKeyKSWGHAQEZXAMCA-UHFFFAOYSA-N
MW1717.15 g/mol
LogP10.06
Rot. Bonds44

About N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]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-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 162668322) has the molecular formula C95H121N21O10 and a molecular weight of 1717.15 g/mol. Its IUPAC name is N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]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-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
PubChem CID162668322
Molecular FormulaC95H121N21O10
Molecular Weight1717.15 g/mol
Exact Mass1715.96
IUPAC NameN-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCNCCCCN(CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(CCCCNC)C(=O)CN(C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)C1CCCCC1
InChIInChI=1S/C95H121N21O10/c1-97-38-9-11-41-113(62-88(120)112(61-85(96)117)43-17-40-99-86(118)24-15-52-125-75-22-13-18-67(54-75)92-100-77-34-28-69(56-81(77)104-92)94-102-79-36-30-72(58-83(79)106-94)110-48-44-108(3)45-49-110)89(121)64-115(60-66-26-32-74(124-5)33-27-66)90(122)63-114(42-12-10-39-98-2)91(123)65-116(71-20-7-6-8-21-71)87(119)25-16-53-126-76-23-14-19-68(55-76)93-101-78-35-29-70(57-82(78)105-93)95-103-80-37-31-73(59-84(80)107-95)111-50-46-109(4)47-51-111/h13-14,18-19,22-23,26-37,54-59,71,97-98H,6-12,15-17,20-21,24-25,38-53,60-65H2,1-5H3,(H2,96,117)(H,99,118)(H,100,104)(H,101,105)(H,102,106)(H,103,107)
InChIKeyKSWGHAQEZXAMCA-UHFFFAOYSA-N
XLogP10.06
TPSA353.17 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001717.15
LogP ≤ 510.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]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-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]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-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 162668322) is N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]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-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]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-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]amino]propyl]-4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide is CNCCCCN(CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(Cc1ccc(OC)cc1)C(=O)CN(CCCCNC)C(=O)CN(C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)C1CCCCC1.
What is the InChIKey of N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]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 KSWGHAQEZXAMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H121N21O10/c1-97-38-9-11-41-113(62-88(120)112(61-85(96)117)43-17-40-99-86(118)24-15-52-125-75-22-13-18-67(54-75)92-100-77-34-28-69(56-81(77)104-92)94-102-79-36-30-72(58-83(79)106-94)110-48-44-108(3)45-49-110)89(121)64-115(60-66-26-32-74(124-5)33-27-66)90(122)63-114(42-12-10-39-98-2)91(123)65-116(71-20-7-6-8-21-71)87(119)25-16-53-126-76-23-14-19-68(55-76)93-101-78-35-29-70(57-82(78)105-93)95-103-80-37-31-73(59-84(80)107-95)111-50-46-109(4)47-51-111/h13-14,18-19,22-23,26-37,54-59,71,97-98H,6-12,15-17,20-21,24-25,38-53,60-65H2,1-5H3,(H2,96,117)(H,99,118)(H,100,104)(H,101,105)(H,102,106)(H,103,107).
What are the key properties of N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]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-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]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 1717.15 g/mol, XLogP of 10.06, 44 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-2-oxoethyl)-[2-[[2-[[2-[[2-[cyclohexyl-[4-[3-[6-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]acetyl]-[4-(methylamino)butyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]acetyl]-[4-(methylamino)butyl]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 162668322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).