(2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide

C100H124N24O7 — CID 163492032

About (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide

(2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide (PubChem CID 163492032) has the molecular formula C100H124N24O7 and a molecular weight of 1774.25 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide
• PubChem CID: 163492032
• Molecular Formula: C100H124N24O7
• Molecular Weight: 1774.25 g/mol
• Exact Mass: 1773.01
• IUPAC Name: (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide
• SMILES: C=NCC(C(=O)CNCCCn1cc(CCCCN(C)CCCOc2ccc(-c3nc4cc(-c5ccc6[nH]c(-c7ccc(OCCCN(C)C)cc7)nc6c5)ccc4[nH]3)cc2)nn1)N(CN=C)[C@@H](C)C(=O)N(CCCn1cc(CCCCN(C)CCCOc2ccc(-c3nc4cc(-c5ccc6[nH]c(-c7ccc(OCCCN(C)C)cc7)nc6c5)ccc4[nH]3)cc2)nn1)CC(N)=O
• InChI: InChI=1S/C100H124N24O7/c1-70(100(127)121(68-95(101)126)53-15-55-123-67-80(114-116-123)21-11-13-50-120(9)52-19-59-131-84-40-28-74(29-41-84)99-108-88-45-33-78(63-92(88)112-99)76-31-43-86-90(61-76)110-97(106-86)72-24-36-82(37-25-72)129-57-17-48-118(6)7)124(69-103-3)93(64-102-2)94(125)65-104-46-14-54-122-66-79(113-115-122)20-10-12-49-119(8)51-18-58-130-83-38-26-73(27-39-83)98-107-87-44-32-77(62-91(87)111-98)75-30-42-85-89(60-75)109-96(105-85)71-22-34-81(35-23-71)128-56-16-47-117(4)5/h22-45,60-63,66-67,70,93,104H,2-3,10-21,46-59,64-65,68-69H2,1,4-9H3,(H2,101,126)(H,105,109)(H,106,110)(H,107,111)(H,108,112)/t70-,93?/m0/s1
• InChIKey: CNLWABLQFZSHHL-NFMBZGGDSA-N
• XLogP: 13.86
• TPSA: 346.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 56
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1774.25
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide?

The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide (CID 163492032) is (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide.

What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide?

The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide is C=NCC(C(=O)CNCCCn1cc(CCCCN(C)CCCOc2ccc(-c3nc4cc(-c5ccc6[nH]c(-c7ccc(OCCCN(C)C)cc7)nc6c5)ccc4[nH]3)cc2)nn1)N(CN=C)[C@@H](C)C(=O)N(CCCn1cc(CCCCN(C)CCCOc2ccc(-c3nc4cc(-c5ccc6[nH]c(-c7ccc(OCCCN(C)C)cc7)nc6c5)ccc4[nH]3)cc2)nn1)CC(N)=O.

What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide?

The InChIKey is CNLWABLQFZSHHL-NFMBZGGDSA-N. The full InChI is InChI=1S/C100H124N24O7/c1-70(100(127)121(68-95(101)126)53-15-55-123-67-80(114-116-123)21-11-13-50-120(9)52-19-59-131-84-40-28-74(29-41-84)99-108-88-45-33-78(63-92(88)112-99)76-31-43-86-90(61-76)110-97(106-86)72-24-36-82(37-25-72)129-57-17-48-118(6)7)124(69-103-3)93(64-102-2)94(125)65-104-46-14-54-122-66-79(113-115-122)20-10-12-49-119(8)51-18-58-130-83-38-26-73(27-39-83)98-107-87-44-32-77(62-91(87)111-98)75-30-42-85-89(60-75)109-96(105-85)71-22-34-81(35-23-71)128-56-16-47-117(4)5/h22-45,60-63,66-67,70,93,104H,2-3,10-21,46-59,64-65,68-69H2,1,4-9H3,(H2,101,126)(H,105,109)(H,106,110)(H,107,111)(H,108,112)/t70-,93?/m0/s1.

What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide?

(2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide has a molecular weight of 1774.25 g/mol, XLogP of 13.86, 56 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-amino-2-oxoethyl)-N-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propyl]-2-[[4-[3-[4-[4-[3-[4-[5-[2-[4-[3-(dimethylamino)propoxy]phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]propyl-methylamino]butyl]triazol-1-yl]propylamino]-1-(methylideneamino)-3-oxobutan-2-yl]-[(methylideneamino)methyl]amino]propanamide is sourced from PubChem (CID 163492032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).