1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide

C68H94N16O11 — CID 170070223

IUPAC1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide
SMILESCC(=O)C(c1cc(OCCN2CCN(CCOc3cc(N4C5CCC4CN(C4=C(N)NNC(c6ccccc6OCc6ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C7(C(=O)NCCN(C)CCN(C)C(=O)/C=C\C=O)CCC7)cc6)=C4)C5)ccn3)C(C)C2)no1)C(C)C
InChIInChI=1S/C68H94N16O11/c1-45(2)62(47(4)86)58-40-60(78-95-58)93-36-33-81-31-32-82(46(3)41-81)34-37-92-59-38-50(22-26-71-59)84-51-20-21-52(84)43-83(42-51)56-39-55(76-77-63(56)69)53-12-7-8-14-57(53)94-44-48-16-18-49(19-17-48)74-64(88)54(13-9-25-73-67(70)91)75-66(90)68(23-11-24-68)65(89)72-27-28-79(5)29-30-80(6)61(87)15-10-35-85/h7-8,10,12,14-19,22,26,35,38-40,45-46,51-52,54,62,76-77H,9,11,13,20-21,23-25,27-34,36-37,41-44,69H2,1-6H3,(H,72,89)(H,74,88)(H,75,90)(H3,70,73,91)/b15-10-
InChIKeyBKHYHIRJZDPQEV-GDNBJRDFSA-N
MW1311.60 g/mol
LogP3.67
Rot. Bonds34

About 1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide

1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide (PubChem CID 170070223) has the molecular formula C68H94N16O11 and a molecular weight of 1311.60 g/mol. Its IUPAC name is 1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide
PubChem CID170070223
Molecular FormulaC68H94N16O11
Molecular Weight1311.60 g/mol
Exact Mass1310.73
IUPAC Name1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide
SMILESCC(=O)C(c1cc(OCCN2CCN(CCOc3cc(N4C5CCC4CN(C4=C(N)NNC(c6ccccc6OCc6ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C7(C(=O)NCCN(C)CCN(C)C(=O)/C=C\C=O)CCC7)cc6)=C4)C5)ccn3)C(C)C2)no1)C(C)C
InChIInChI=1S/C68H94N16O11/c1-45(2)62(47(4)86)58-40-60(78-95-58)93-36-33-81-31-32-82(46(3)41-81)34-37-92-59-38-50(22-26-71-59)84-51-20-21-52(84)43-83(42-51)56-39-55(76-77-63(56)69)53-12-7-8-14-57(53)94-44-48-16-18-49(19-17-48)74-64(88)54(13-9-25-73-67(70)91)75-66(90)68(23-11-24-68)65(89)72-27-28-79(5)29-30-80(6)61(87)15-10-35-85/h7-8,10,12,14-19,22,26,35,38-40,45-46,51-52,54,62,76-77H,9,11,13,20-21,23-25,27-34,36-37,41-44,69H2,1-6H3,(H,72,89)(H,74,88)(H,75,90)(H3,70,73,91)/b15-10-
InChIKeyBKHYHIRJZDPQEV-GDNBJRDFSA-N
XLogP3.67
TPSA329.76 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.60
LogP ≤ 53.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide with MolForge

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Related Compounds

1-[[(2S)-1-[4-[[2-[6-amino-5-[8-[2-[2-[(2R)-4-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]-2-methylpiperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]-4-fluorophenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid
CID 162683177
[(3R,5S)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] [1-[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbonate
CID 169299672
1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid
CID 162683096
1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid
CID 162683026
[(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate
CID 176880427
N-[6-(dimethylamino)-1-oxo-1-[4-[[2-[(1Z)-1,4,4-triamino-3-[8-(2-cyclobutyloxy-4-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenoxy]methyl]anilino]hexan-2-yl]-1-formylcyclobutane-1-carboxamide
CID 169116728
ethyl 1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]anilino]pentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
CID 162683185
tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate
CID 175922607
[4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 161484421
(2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[6-(4-methyl-1,3-oxazol-5-yl)-3-pyridinyl]ethyl]pyrrolidine-2-carboxamide
CID 139546290
1-N'-[(2S)-5-(carbamoylamino)-1-[4-(hydroperoxymethyl)anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 144870773
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (10R)-12-[[1-[2-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]methyl]-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate
CID 176880281

Frequently Asked Questions

What is the IUPAC name of 1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide (CID 170070223) is 1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide is CC(=O)C(c1cc(OCCN2CCN(CCOc3cc(N4C5CCC4CN(C4=C(N)NNC(c6ccccc6OCc6ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C7(C(=O)NCCN(C)CCN(C)C(=O)/C=C\C=O)CCC7)cc6)=C4)C5)ccn3)C(C)C2)no1)C(C)C.
What is the InChIKey of 1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide?
The InChIKey is BKHYHIRJZDPQEV-GDNBJRDFSA-N. The full InChI is InChI=1S/C68H94N16O11/c1-45(2)62(47(4)86)58-40-60(78-95-58)93-36-33-81-31-32-82(46(3)41-81)34-37-92-59-38-50(22-26-71-59)84-51-20-21-52(84)43-83(42-51)56-39-55(76-77-63(56)69)53-12-7-8-14-57(53)94-44-48-16-18-49(19-17-48)74-64(88)54(13-9-25-73-67(70)91)75-66(90)68(23-11-24-68)65(89)72-27-28-79(5)29-30-80(6)61(87)15-10-35-85/h7-8,10,12,14-19,22,26,35,38-40,45-46,51-52,54,62,76-77H,9,11,13,20-21,23-25,27-34,36-37,41-44,69H2,1-6H3,(H,72,89)(H,74,88)(H,75,90)(H3,70,73,91)/b15-10-.
What are the key properties of 1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide?
1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide has a molecular weight of 1311.60 g/mol, XLogP of 3.67, 34 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[1-[4-[[2-[6-amino-5-[8-[2-[2-[2-methyl-4-[2-[[5-(2-methyl-4-oxopentan-3-yl)-1,2-oxazol-3-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2-dihydropyridazin-3-yl]phenoxy]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-1-N-[2-[methyl-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]amino]ethyl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 170070223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).