N-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide

C107H131N25O13 — CID 171353947

IUPACN-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide
SMILESCC1=C(C)C1C(=O)NCCN(CC(N)=O)C(=O)CN(CCCCN(C)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(C6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)CN(CCN(C)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(C6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)C(=O)CNC(=O)Cc1ccc(-c2nnc(C)nn2)cc1
InChIInChI=1S/C107H131N25O13/c1-65-66(2)98(65)104(140)109-42-49-130(62-91(108)133)97(139)64-132(44-15-14-43-125(9)93(135)24-18-52-144-81-22-16-20-77(55-81)99-111-85-36-32-79(59-89(85)117-99)101-113-83-34-30-75(57-87(83)115-101)72-38-45-123(7)46-39-72)107(143)69(5)129(13)106(142)68(4)128(12)105(141)67(3)127(11)96(138)63-131(95(137)61-110-92(134)54-71-26-28-74(29-27-71)103-121-119-70(6)120-122-103)51-50-126(10)94(136)25-19-53-145-82-23-17-21-78(56-82)100-112-86-37-33-80(60-90(86)118-100)102-114-84-35-31-76(58-88(84)116-102)73-40-47-124(8)48-41-73/h16-17,20-23,26-37,55-60,67-69,72-73,98H,14-15,18-19,24-25,38-54,61-64H2,1-13H3,(H2,108,133)(H,109,140)(H,110,134)(H,111,117)(H,112,118)(H,113,115)(H,114,116)/t67-,68-,69-/m0/s1
InChIKeyQHPVKFPUKJAVFK-AZOUZOSFSA-N
MW1975.39 g/mol
LogP9.70
Rot. Bonds45

About N-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide

N-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide (PubChem CID 171353947) has the molecular formula C107H131N25O13 and a molecular weight of 1975.39 g/mol. Its IUPAC name is N-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide
PubChem CID171353947
Molecular FormulaC107H131N25O13
Molecular Weight1975.39 g/mol
Exact Mass1974.04
IUPAC NameN-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide
SMILESCC1=C(C)C1C(=O)NCCN(CC(N)=O)C(=O)CN(CCCCN(C)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(C6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)CN(CCN(C)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(C6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)C(=O)CNC(=O)Cc1ccc(-c2nnc(C)nn2)cc1
InChIInChI=1S/C107H131N25O13/c1-65-66(2)98(65)104(140)109-42-49-130(62-91(108)133)97(139)64-132(44-15-14-43-125(9)93(135)24-18-52-144-81-22-16-20-77(55-81)99-111-85-36-32-79(59-89(85)117-99)101-113-83-34-30-75(57-87(83)115-101)72-38-45-123(7)46-39-72)107(143)69(5)129(13)106(142)68(4)128(12)105(141)67(3)127(11)96(138)63-131(95(137)61-110-92(134)54-71-26-28-74(29-27-71)103-121-119-70(6)120-122-103)51-50-126(10)94(136)25-19-53-145-82-23-17-21-78(56-82)100-112-86-37-33-80(60-90(86)118-100)102-114-84-35-31-76(58-88(84)116-102)73-40-47-124(8)48-41-73/h16-17,20-23,26-37,55-60,67-69,72-73,98H,14-15,18-19,24-25,38-54,61-64H2,1-13H3,(H2,108,133)(H,109,140)(H,110,134)(H,111,117)(H,112,118)(H,113,115)(H,114,116)/t67-,68-,69-/m0/s1
InChIKeyQHPVKFPUKJAVFK-AZOUZOSFSA-N
XLogP9.70
TPSA454.99 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds45
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001975.39
LogP ≤ 59.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide?
The IUPAC name of N-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide (CID 171353947) is N-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide.
What is the SMILES notation for N-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide?
The canonical SMILES for N-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide is CC1=C(C)C1C(=O)NCCN(CC(N)=O)C(=O)CN(CCCCN(C)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(C6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)CN(CCN(C)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(C6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)C(=O)CNC(=O)Cc1ccc(-c2nnc(C)nn2)cc1.
What is the InChIKey of N-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide?
The InChIKey is QHPVKFPUKJAVFK-AZOUZOSFSA-N. The full InChI is InChI=1S/C107H131N25O13/c1-65-66(2)98(65)104(140)109-42-49-130(62-91(108)133)97(139)64-132(44-15-14-43-125(9)93(135)24-18-52-144-81-22-16-20-77(55-81)99-111-85-36-32-79(59-89(85)117-99)101-113-83-34-30-75(57-87(83)115-101)72-38-45-123(7)46-39-72)107(143)69(5)129(13)106(142)68(4)128(12)105(141)67(3)127(11)96(138)63-131(95(137)61-110-92(134)54-71-26-28-74(29-27-71)103-121-119-70(6)120-122-103)51-50-126(10)94(136)25-19-53-145-82-23-17-21-78(56-82)100-112-86-37-33-80(60-90(86)118-100)102-114-84-35-31-76(58-88(84)116-102)73-40-47-124(8)48-41-73/h16-17,20-23,26-37,55-60,67-69,72-73,98H,14-15,18-19,24-25,38-54,61-64H2,1-13H3,(H2,108,133)(H,109,140)(H,110,134)(H,111,117)(H,112,118)(H,113,115)(H,114,116)/t67-,68-,69-/m0/s1.
What are the key properties of N-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide?
N-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide has a molecular weight of 1975.39 g/mol, XLogP of 9.70, 45 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-amino-2-oxoethyl)-[2-[[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[2-[2-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]ethyl-[2-[[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]-[4-[methyl-[4-[3-[6-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl]amino]butyl]amino]acetyl]amino]ethyl]-2,3-dimethylcycloprop-2-ene-1-carboxamide is sourced from PubChem (CID 171353947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).