1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide

C51H64ClFN10O9 — CID 121388966

IUPAC1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
SMILESCOc1cc(C)c(/C(=N\C=N\Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4=O)CCC3)cc2)Nc2ccc(F)c(Cl)c2)cc1OCCCN1CCOCC1
InChIInChI=1S/C51H64ClFN10O9/c1-34-29-42(70-2)43(72-26-8-22-62-24-27-71-28-25-62)31-38(34)46(59-37-14-15-40(53)39(52)30-37)58-33-55-32-35-10-12-36(13-11-35)60-47(66)41(9-6-21-57-50(54)69)61-49(68)51(18-7-19-51)48(67)56-20-4-3-5-23-63-44(64)16-17-45(63)65/h10-17,29-31,33,41H,3-9,18-28,32H2,1-2H3,(H,56,67)(H,60,66)(H,61,68)(H3,54,57,69)(H,55,58,59)/t41-/m0/s1
InChIKeyOYMCEAPKMMWRBP-RWYGWLOXSA-N
MW1015.58 g/mol
LogP5.24
Rot. Bonds26

About 1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide

1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide (PubChem CID 121388966) has the molecular formula C51H64ClFN10O9 and a molecular weight of 1015.58 g/mol. Its IUPAC name is 1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
PubChem CID121388966
Molecular FormulaC51H64ClFN10O9
Molecular Weight1015.58 g/mol
Exact Mass1014.45
IUPAC Name1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
SMILESCOc1cc(C)c(/C(=N\C=N\Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4=O)CCC3)cc2)Nc2ccc(F)c(Cl)c2)cc1OCCCN1CCOCC1
InChIInChI=1S/C51H64ClFN10O9/c1-34-29-42(70-2)43(72-26-8-22-62-24-27-71-28-25-62)31-38(34)46(59-37-14-15-40(53)39(52)30-37)58-33-55-32-35-10-12-36(13-11-35)60-47(66)41(9-6-21-57-50(54)69)61-49(68)51(18-7-19-51)48(67)56-20-4-3-5-23-63-44(64)16-17-45(63)65/h10-17,29-31,33,41H,3-9,18-28,32H2,1-2H3,(H,56,67)(H,60,66)(H,61,68)(H3,54,57,69)(H,55,58,59)/t41-/m0/s1
InChIKeyOYMCEAPKMMWRBP-RWYGWLOXSA-N
XLogP5.24
TPSA247.48 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.58
LogP ≤ 55.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 171324685
1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 146356981
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
(2S)-5-(carbamoylamino)-N-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]phenyl]-2-methylpentanamide
CID 130334677
1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide
CID 134200226
2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide
CID 46179602
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
CID 140749100
[1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 169299610
1-[[(3S)-1-[4-[[(6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylic acid;1-(5-aminopentyl)pyrrole-2,5-dione;prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 157267463
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[5-[5-[5-carbamoyloxy-4-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 175180636

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide (CID 121388966) is 1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide is COc1cc(C)c(/C(=N\C=N\Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4=O)CCC3)cc2)Nc2ccc(F)c(Cl)c2)cc1OCCCN1CCOCC1.
What is the InChIKey of 1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?
The InChIKey is OYMCEAPKMMWRBP-RWYGWLOXSA-N. The full InChI is InChI=1S/C51H64ClFN10O9/c1-34-29-42(70-2)43(72-26-8-22-62-24-27-71-28-25-62)31-38(34)46(59-37-14-15-40(53)39(52)30-37)58-33-55-32-35-10-12-36(13-11-35)60-47(66)41(9-6-21-57-50(54)69)61-49(68)51(18-7-19-51)48(67)56-20-4-3-5-23-63-44(64)16-17-45(63)65/h10-17,29-31,33,41H,3-9,18-28,32H2,1-2H3,(H,56,67)(H,60,66)(H,61,68)(H3,54,57,69)(H,55,58,59)/t41-/m0/s1.
What are the key properties of 1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?
1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide has a molecular weight of 1015.58 g/mol, XLogP of 5.24, 26 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(2S)-5-(carbamoylamino)-1-[4-[[[[(3-chloro-4-fluoroanilino)-[4-methoxy-2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]methylidene]amino]methylideneamino]methyl]anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 121388966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).